-
1
-
-
22144460180
-
Ambipolar Cu- and Fe-phthalocyanine single-crystal field-effect transistors
-
De Boer, R.W.I.; Stassen, A.F.; Craciun, M.F.; Mulder, C.L.; Molinari, A.; Rogge, S.; Morpurgo, A.F. Ambipolar Cu- and Fe-phthalocyanine single-crystal field-effect transistors. Appl. Phys. Lett. 2005, 86, 262109.
-
(2005)
Appl. Phys. Lett.
, vol.86
, pp. 262109
-
-
De Boer, R.W.I.1
Stassen, A.F.2
Craciun, M.F.3
Mulder, C.L.4
Molinari, A.5
Rogge, S.6
Morpurgo, A.F.7
-
2
-
-
0000717253
-
Organic field-effect transistors with high mobility based on copper phthalocyanine
-
Bao, Z.; Lovinger, A.J.; Dodabalapur, A. Organic field-effect transistors with high mobility based on copper phthalocyanine. Appl. Phys. Lett. 1996, 69, 3066.
-
(1996)
Appl. Phys. Lett.
, vol.69
, pp. 3066
-
-
Bao, Z.1
Lovinger, A.J.2
Dodabalapur, A.3
-
3
-
-
0242270980
-
Doped organic semiconductors: Physics and application in light emitting diodes
-
Pfeiffer, M.; Leo, K.; Zhou, X.; Huang, J.S.; Hofmann, M.; Werner, A.; Blochwitz-Nimoth, J. Doped organic semiconductors: Physics and application in light emitting diodes. Org. Electron. 2003, 4, 89-103.
-
(2003)
Org. Electron.
, vol.4
, pp. 89-103
-
-
Pfeiffer, M.1
Leo, K.2
Zhou, X.3
Huang, J.S.4
Hofmann, M.5
Werner, A.6
Blochwitz-Nimoth, J.7
-
4
-
-
0032613546
-
Interface engineering in preparation of organic surface-emitting diodes
-
Hung, L.S.; Tang, C.W. Interface engineering in preparation of organic surface-emitting diodes. Appl. Phys. Lett. 1999, 74, 3209.
-
(1999)
Appl. Phys. Lett.
, vol.74
, pp. 3209
-
-
Hung, L.S.1
Tang, C.W.2
-
5
-
-
0342410492
-
A metal-free cathode for organic semiconductor devices
-
Parthasarathy, G.; Burrows, P.E.; Khalfin, V.; Kozlov, V.G.; Forrest, S.R. A metal-free cathode for organic semiconductor devices. Appl. Phys. Lett. 1998, 72, 2138.
-
(1998)
Appl. Phys. Lett.
, vol.72
, pp. 2138
-
-
Parthasarathy, G.1
Burrows, P.E.2
Khalfin, V.3
Kozlov, V.G.4
Forrest, S.R.5
-
6
-
-
29544444088
-
Chemical and biological sensors based on organic thin-film transistors
-
Mabeck, J.T.; Malliaras, G.G. Chemical and biological sensors based on organic thin-film transistors. Anal. Bioanal. Chem. 2006, 384, 343-353.
-
(2006)
Anal. Bioanal. Chem.
, vol.384
, pp. 343-353
-
-
Mabeck, J.T.1
Malliaras, G.G.2
-
7
-
-
29644440158
-
Phthalocyanine-based field-effect transistors as gas sensors
-
Bouvet, M. Phthalocyanine-based field-effect transistors as gas sensors. Anal. Bioanal. Chem. 2006, 384, 366-373.
-
(2006)
Anal. Bioanal. Chem.
, vol.384
, pp. 366-373
-
-
Bouvet, M.1
-
8
-
-
77956803717
-
Lighting porphyrins and phthalocyanines for molecular photovoltaics
-
Martinez-Diaz, M.V.; de la Torre, G.; Torres, T. Lighting porphyrins and phthalocyanines for molecular photovoltaics. Chem. Commun. 2010, 46, 7090-7108.
-
(2010)
Chem. Commun.
, vol.46
, pp. 7090-7108
-
-
Martinez-Diaz, M.V.1
De La Torre, G.2
Torres, T.3
-
9
-
-
17044408786
-
Copper-phthalocyanine-based organic solar cells with high open-circuit voltage
-
Singh, V.P.; Singh, R.S.; Parthasarathy, B.; Aguilera, A.; Anthony, J.; Payne, M. Copper-phthalocyanine-based organic solar cells with high open-circuit voltage. Appl. Phys. Lett. 2005, 86, 082106.
-
(2005)
Appl. Phys. Lett.
, vol.86
, pp. 082106
-
-
Singh, V.P.1
Singh, R.S.2
Parthasarathy, B.3
Aguilera, A.4
Anthony, J.5
Payne, M.6
-
10
-
-
82455217214
-
Control of the magnetism of cobalt phthalocyanine by a ferromagnetic substrate
-
Annese, E.; Fujii, J.; Vobornik, I.; Panaccione, G.; Rossi, G. Control of the magnetism of cobalt phthalocyanine by a ferromagnetic substrate. Phys. Rev. B 2011, 84, 174443.
-
(2011)
Phys. Rev. B
, vol.84
, pp. 174443
-
-
Annese, E.1
Fujii, J.2
Vobornik, I.3
Panaccione, G.4
Rossi, G.5
-
11
-
-
58849088826
-
Determination of spin injection and transport in a ferromagnet/organic semiconductor heterojunction by two-photon photoemission
-
Cinchetti, M.; Heimer, K.; Wüstenberg, J.-P.; Andreyev, O.; Bauer, M.; Lach, S.; Ziegler, C.; Gao, Y.; Aeschlimann, M. Determination of spin injection and transport in a ferromagnet/organic semiconductor heterojunction by two-photon photoemission. Nat. Mater. 2009, 8, 115-119.
-
(2009)
Nat. Mater.
, vol.8
, pp. 115-119
-
-
Cinchetti, M.1
Heimer, K.2
Wüstenberg, J.-P.3
Andreyev, O.4
Bauer, M.5
Lach, S.6
Ziegler, C.7
Gao, Y.8
Aeschlimann, M.9
-
12
-
-
65249109434
-
Effects of carrier mobility and morphology in organic semiconductor spin valves
-
Liu, Y.; Lee, T.; Katz, H.E.; Reich, D.H. Effects of carrier mobility and morphology in organic semiconductor spin valves. J. Appl. Phys. 2009, 105, 07C708.
-
(2009)
J. Appl. Phys.
, vol.105
-
-
Liu, Y.1
Lee, T.2
Katz, H.E.3
Reich, D.H.4
-
14
-
-
84857830396
-
Metal-Organic Hybrid interface states of a ferromagnet/organic semiconductor hybrid junction as basis for engineering spin injection in organic spintronics
-
Lach, S.; Altenhof, A.; Tarafder, K.; Schmitt, F.; Ali, M.E.; Vogel, M.; Sauther, J.; Oppeneer, P.M.; Ziegler, C. Metal-Organic Hybrid interface states of a ferromagnet/organic semiconductor hybrid junction as basis for engineering spin injection in organic spintronics. Adv. Funct. Mater. 2012, 22, 989-997.
-
(2012)
Adv. Funct. Mater.
, vol.22
, pp. 989-997
-
-
Lach, S.1
Altenhof, A.2
Tarafder, K.3
Schmitt, F.4
Ali, M.E.5
Vogel, M.6
Sauther, J.7
Oppeneer, P.M.8
Ziegler, C.9
-
15
-
-
77955331197
-
Design of the local spin polarization at the organic-ferromagnetic interface
-
Atodiresei, N.; Brede, J.; Lazic, P.; Caciuc, V.; Hoffmann, G.; Wiesendanger, R.; Blügel, S. Design of the local spin polarization at the organic-ferromagnetic interface. Phys. Rev. Lett. 2010, 105, 066601.
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 066601
-
-
Atodiresei, N.1
Brede, J.2
Lazic, P.3
Caciuc, V.4
Hoffmann, G.5
Wiesendanger, R.6
Blügel, S.7
-
16
-
-
36248945067
-
Molecular thin films: A new type of magnetic switch
-
Heutz, S.; Mitra, C.; Wu, W.; Fisher, A.J.; Kerridge, A.; Stoneham, M.; Harker, A.H.; Gardener, J.; Tseng, H.H.; Jones, T.S.; et al. Molecular thin films: A new type of magnetic switch. Adv. Mater. 2007, 19, 3618-3622.
-
(2007)
Adv. Mater.
, vol.19
, pp. 3618-3622
-
-
Heutz, S.1
Mitra, C.2
Wu, W.3
Fisher, A.J.4
Kerridge, A.5
Stoneham, M.6
Harker, A.H.7
Gardener, J.8
Tseng, H.H.9
Jones, T.S.10
-
17
-
-
84874540190
-
Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3d orbitals
-
Salomon, E.; Amsalem, P.; Marom, N.; Vondracek, M.; Kronik, L.; Koch, N.; Angot, T. Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3d orbitals. Phys. Rev. B 2013, 87, 075407.
-
(2013)
Phys. Rev. B
, vol.87
, pp. 075407
-
-
Salomon, E.1
Amsalem, P.2
Marom, N.3
Vondracek, M.4
Kronik, L.5
Koch, N.6
Angot, T.7
-
18
-
-
84860295660
-
Electronic and magnetic properties of molecule-metal interfaces: Transition-metal phthalocyanines adsorbed on Ag(100)
-
Mugarza, A.; Robles, R.; Krull, C.; Korytár, R.; Lorente, N.; Gambardella, P. Electronic and magnetic properties of molecule-metal interfaces: Transition-metal phthalocyanines adsorbed on Ag(100). Phys. Rev. B 2012, 85, 155437.
-
(2012)
Phys. Rev. B
, vol.85
, pp. 155437
-
-
Mugarza, A.1
Robles, R.2
Krull, C.3
Korytár, R.4
Lorente, N.5
Gambardella, P.6
-
19
-
-
84861488700
-
Electronic structure of fepc and interface properties on Ag(111) and Au(100)
-
Petraki, F.; Peisert, H.; Aygül, U.; Latteyer, F.; Uihlein, J.; Vollmer, A.; Chassé, T. Electronic structure of fepc and interface properties on Ag(111) and Au(100). J. Phys. Chem. C 2012, 116, 11110-11116.
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 11110-11116
-
-
Petraki, F.1
Peisert, H.2
Aygül, U.3
Latteyer, F.4
Uihlein, J.5
Vollmer, A.6
Chassé, T.7
-
20
-
-
80055061247
-
Impact of the 3d electronic states of cobalt and manganese phthalocyanines on the electronic structure at the interface to Ag(111)
-
Petraki, F.; Peisert, H.; Latteyer, F.; Aygül, U.; Vollmer, A.; Chassé, T. Impact of the 3d electronic states of cobalt and manganese phthalocyanines on the electronic structure at the interface to Ag(111). J. Phys. Chem. C 2011, 115, 21334-21340.
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 21334-21340
-
-
Petraki, F.1
Peisert, H.2
Latteyer, F.3
Aygül, U.4
Vollmer, A.5
Chassé, T.6
-
21
-
-
29744449346
-
Vacuum level alignment at organic/metal junctions: "Cushion" effect and the interface dipole
-
Witte, G.; Lukas, S.; Bagus, P.S.; Wöll, C. Vacuum level alignment at organic/metal junctions: "Cushion" effect and the interface dipole. Appl. Phys. Lett. 2005, 87, 263502.
-
(2005)
Appl. Phys. Lett.
, vol.87
, pp. 263502
-
-
Witte, G.1
Lukas, S.2
Bagus, P.S.3
Wöll, C.4
-
22
-
-
0037179326
-
Exchangelike effects for closed-shell adsorbates: Interface dipole and work function
-
Bagus, P.; Staemmler, V.; Wöll, C. Exchangelike Effects for Closed-Shell Adsorbates: Interface Dipole and Work Function. Phys. Rev. Lett. 2002, 89, 096104.
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 096104
-
-
Bagus, P.1
Staemmler, V.2
Wöll, C.3
-
23
-
-
0001485707
-
Interaction between closed-shell systems and metal surfaces
-
Lang, N. Interaction between Closed-Shell Systems and Metal Surfaces. Phys. Rev. Lett. 1981, 46, 842-845.
-
(1981)
Phys. Rev. Lett.
, vol.46
, pp. 842-845
-
-
Lang, N.1
-
24
-
-
82655172792
-
Electronic structure of copper phthalocyanine from G0W0 calculations
-
Marom, N.; Ren, X.; Moussa, J.E.; Chelikowsky, J.R.; Kronik, L. Electronic structure of copper phthalocyanine from G0W0 calculations. Phys. Rev. B 2011, 84, 195143.
-
(2011)
Phys. Rev. B
, vol.84
, pp. 195143
-
-
Marom, N.1
Ren, X.2
Moussa, J.E.3
Chelikowsky, J.R.4
Kronik, L.5
-
25
-
-
80053919040
-
Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with ab initio calculations
-
Zhang, Y.Y.; Du, S.X.; Gao, H.J. Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied with ab initio calculations. Phys. Rev. B 2011, 84, 125446.
-
(2011)
Phys. Rev. B
, vol.84
, pp. 125446
-
-
Zhang, Y.Y.1
Du, S.X.2
Gao, H.J.3
-
26
-
-
79952188336
-
A density functional theory study of the manganese-phthalocyanine
-
Stradi, D.; Díaz, C.; Martín, F.; Alcamí, M. A density functional theory study of the manganese-phthalocyanine. Theor. Chem. Acc. 2010, 128, 497-503.
-
(2010)
Theor. Chem. Acc.
, vol.128
, pp. 497-503
-
-
Stradi, D.1
Díaz, C.2
Martín, F.3
Alcamí, M.4
-
27
-
-
33746549188
-
Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride
-
Calvete, M.J.; Dini, D.; Hanack, M.; Sancho-Garcia, J.C.; Chen, W.; Ji, W. Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride. J. Mol. Model. 2006, 12, 543-550.
-
(2006)
J. Mol. Model.
, vol.12
, pp. 543-550
-
-
Calvete, M.J.1
Dini, D.2
Hanack, M.3
Sancho-Garcia, J.C.4
Chen, W.5
Ji, W.6
-
28
-
-
77249136861
-
Coverage-dependent architectures of iron phthalocyanine on Ag(110): A comprehensive STM/DFT Study
-
Casarin, M.; Marino, M.D.; Forrer, D.; Sambi, M.; Sedona, F.; Tondello, E.; Vittadini, A.; Barone, V.; Pavone, M. Coverage-Dependent Architectures of Iron Phthalocyanine on Ag(110): A comprehensive STM/DFT Study. J. Phys. Chem. C 2010, 114, 2144-2153.
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 2144-2153
-
-
Casarin, M.1
Marino, M.D.2
Forrer, D.3
Sambi, M.4
Sedona, F.5
Tondello, E.6
Vittadini, A.7
Barone, V.8
Pavone, M.9
-
29
-
-
77954905144
-
Spin-and Energy-dependent tunneling through a single molecule with intramolecular spatial resolution
-
Brede, J.; Atodiresei, N.; Kuck, S.; Lazic, P.; Caciuc, V.; Morikawa, Y.; Hoffmann, G.; Blügel, S.; Wiesendanger, R. Spin- and Energy-dependent tunneling through a single molecule with intramolecular spatial resolution. Phys. Rev. Lett. 2010, 105, 047204.
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 047204
-
-
Brede, J.1
Atodiresei, N.2
Kuck, S.3
Lazic, P.4
Caciuc, V.5
Morikawa, Y.6
Hoffmann, G.7
Blügel, S.8
Wiesendanger, R.9
-
30
-
-
77954070310
-
Van der Waals interactions in organic adsorbates and organic/inorganic interfaces
-
Tkatchenko, A.; Romaner, L.; Hofmann, O.T.; Zojer, E.; Ambrosch-Draxl, C.; Scheffler, M. van der Waals interactions in organic adsorbates and organic/inorganic interfaces. MRS Bull. 2010, 35, 435-442.
-
(2010)
MRS Bull.
, vol.35
, pp. 435-442
-
-
Tkatchenko, A.1
Romaner, L.2
Hofmann, O.T.3
Zojer, E.4
Ambrosch-Draxl, C.5
Scheffler, M.6
-
31
-
-
84866983386
-
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
-
Klimes, J.; Michaelides, A. Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory. J. Chem. Phys. 2012, 137, 120901.
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 120901
-
-
Klimes, J.1
Michaelides, A.2
-
32
-
-
67649535644
-
Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)
-
Romaner, L.; Nabok, D.; Puschnig, P.; Zojer, E.; Ambrosch-Draxl, C. Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111). New J. Phys. 2009, 11, 053010.
-
(2009)
New J. Phys.
, vol.11
, pp. 053010
-
-
Romaner, L.1
Nabok, D.2
Puschnig, P.3
Zojer, E.4
Ambrosch-Draxl, C.5
-
33
-
-
36348982062
-
Structure and bonding of large aromatic molecules on noble metal surfaces: The example of PTCDA
-
Tautz, F.S. Structure and bonding of large aromatic molecules on noble metal surfaces: The example of PTCDA. Prog. Surf. Sci. 2007, 82, 479-520.
-
(2007)
Prog. Surf. Sci.
, vol.82
, pp. 479-520
-
-
Tautz, F.S.1
-
34
-
-
34648820099
-
Adsorption structure and scanning tunneling data of a prototype organic-inorganic interface: PTCDA on Ag(111)
-
Rohlfing, M.; Temirov, R.; Tautz, F. Adsorption structure and scanning tunneling data of a prototype organic-inorganic interface: PTCDA on Ag(111). Phys. Rev. B 2007, 76, 115421.
-
(2007)
Phys. Rev. B
, vol.76
, pp. 115421
-
-
Rohlfing, M.1
Temirov, R.2
Tautz, F.3
-
35
-
-
33750559983
-
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
-
Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 2006, 27, 1787-1799.
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
36
-
-
3242718844
-
Van der Waals density functional for general geometries
-
Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D.C.; Lundqvist, B.I. Van der Waals density functional for general geometries. Phys. Rev. Lett. 2004, 92, 246401.
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
37
-
-
0035891306
-
Towards extending the applicability of density functional theory to weakly bound systems
-
Wu, X.; Vargas, M.C.; Nayak, S.; Lotrich, V.; Scoles, G. Towards extending the applicability of density functional theory to weakly bound systems. J. Chem. Phys. 2001, 115, 8748.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 8748
-
-
Wu, X.1
Vargas, M.C.2
Nayak, S.3
Lotrich, V.4
Scoles, G.5
-
38
-
-
61349180195
-
Accurate molecular Van Der Waals interactions from ground-state electron density and free-atom reference data
-
Tkatchenko, A.; Scheffler, M. Accurate molecular Van Der Waals interactions from ground-state electron density and free-atom reference data. Phys. Rev. Lett. 2009, 102, 073005.
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 073005
-
-
Tkatchenko, A.1
Scheffler, M.2
-
39
-
-
77951680464
-
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132, 154104.
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
40
-
-
77957555812
-
Higher-accuracy van der Waals density functional
-
Lee, K.; Murray, É.D.; Kong, L.; Lundqvist, B.I.; Langreth, D.C. Higher-accuracy van der Waals density functional. Phys. Rev. B 2010, 82, 081101.
-
(2010)
Phys. Rev. B
, vol.82
, pp. 081101
-
-
Lee, K.1
Murray, É.D.2
Kong, L.3
Lundqvist, B.I.4
Langreth, D.C.5
-
41
-
-
84874817224
-
Benchmarking of london dispersion-accounting density functional theory methods on very large molecular complexes
-
Risthaus, T.; Grimme, S. Benchmarking of london dispersion-accounting density functional theory methods on very large molecular complexes. J. Chem. Theory Comput. 2013, 9, 1580-1591.
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 1580-1591
-
-
Risthaus, T.1
Grimme, S.2
-
42
-
-
84862206724
-
Benchmark Assessment of the accuracy of several van der waals density functionals
-
Vydrov, O.A.; van Voorhis, T. Benchmark Assessment of the accuracy of several van der waals density functionals. J. Chem. Theory Comput. 2012, 8, 1929-1934.
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1929-1934
-
-
Vydrov, O.A.1
Van Voorhis, T.2
-
43
-
-
84857697633
-
Density-functional theory with Screened van der Waals interactions for the modeling of hybrid inorganic-organic systems
-
Ruiz, V.G.; Liu, W.; Zojer, E.; Scheffler, M.; Tkatchenko, A. Density-functional theory with Screened van der Waals interactions for the modeling of hybrid inorganic-organic systems. Phys. Rev. Lett. 2012, 108, 146103.
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 146103
-
-
Ruiz, V.G.1
Liu, W.2
Zojer, E.3
Scheffler, M.4
Tkatchenko, A.5
-
44
-
-
84873967869
-
Understanding structure and bonding of multilayered metal-organic nanostructures
-
Egger, D.A.; Ruiz, V.G.; Saidi, W.A.; Bucko, T.; Tkatchenko, A.; Zojer, E. Understanding structure and bonding of multilayered metal-organic nanostructures. J. Phys. Chem. C 2013, 117, 3055-3061.
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 3055-3061
-
-
Egger, D.A.1
Ruiz, V.G.2
Saidi, W.A.3
Bucko, T.4
Tkatchenko, A.5
Zojer, E.6
-
45
-
-
42949170910
-
Electronic structure of copper phthalocyanine: A comparative density functional theory study
-
Marom, N.; Hod, O.; Scuseria, G.E.; Kronik, L. Electronic structure of copper phthalocyanine: A comparative density functional theory study. J. Chem. Phys. 2008, 128, 164107.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 164107
-
-
Marom, N.1
Hod, O.2
Scuseria, G.E.3
Kronik, L.4
-
46
-
-
60749114142
-
Density functional theory of transition metal phthalocyanines, I: Electronic structure of NiPc and CoPc-self-interaction effects
-
Marom, N.; Kronik, L. Density functional theory of transition metal phthalocyanines, I: Electronic structure of NiPc and CoPc-self-interaction effects. Appl. Phys. A 2008, 95, 159-163.
-
(2008)
Appl. Phys. A
, vol.95
, pp. 159-163
-
-
Marom, N.1
Kronik, L.2
-
47
-
-
38049123534
-
Orbital-dependent density functionals: Theory and applications
-
Kümmel, S.; Kronik, L. Orbital-dependent density functionals: Theory and applications. Rev. Mod. Phys. 2008, 80, 3-60.
-
(2008)
Rev. Mod. Phys.
, vol.80
, pp. 3-60
-
-
Kümmel, S.1
Kronik, L.2
-
48
-
-
77953593444
-
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
-
Garcia-Lastra, J.M.; Rostgaard, C.; Rubio, A.; Thygesen, K.S. Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces. Phys. Rev. B 2009, 80, 245427.
-
(2009)
Phys. Rev. B
, vol.80
, pp. 245427
-
-
Garcia-Lastra, J.M.1
Rostgaard, C.2
Rubio, A.3
Thygesen, K.S.4
-
49
-
-
33751318708
-
Renormalization of molecular electronic levels at metal-molecule interfaces
-
Neaton, J.; Hybertsen, M.; Louie, S. Renormalization of molecular electronic levels at metal-molecule interfaces. Phys. Rev. Lett. 2006, 97, 216405.
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 216405
-
-
Neaton, J.1
Hybertsen, M.2
Louie, S.3
-
50
-
-
33745799520
-
Influence of chlorine substitution on the self-assembly of zinc phthalocyanine
-
Koudia, M.; Abel, M.; Maurel, C.; Bliek, A.; Catalin, D.; Mossoyan, M.; Mossoyan, J.-C.; Louis, P. Influence of chlorine substitution on the self-assembly of zinc phthalocyanine. J. Phys. Chem. B 2006, 110, 10058-10062.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 10058-10062
-
-
Koudia, M.1
Abel, M.2
Maurel, C.3
Bliek, A.4
Catalin, D.5
Mossoyan, M.6
Mossoyan, J.-C.7
Louis, P.8
-
51
-
-
77956704249
-
Submonolayer growth of copper-phthalocyanine on Ag(111)
-
Kröger, I.; Stadtmüller, B.; Stadler, C.; Ziroff, J.; Kochler, M.; Stahl, A.; Pollinger, F.; Lee, T.-L.; Zegenhagen, J.; Reinert, F.; et al. Submonolayer growth of copper-phthalocyanine on Ag(111). New J. Phys. 2010, 12, 083038.
-
(2010)
New J. Phys.
, vol.12
, pp. 083038
-
-
Kröger, I.1
Stadtmüller, B.2
Stadler, C.3
Ziroff, J.4
Kochler, M.5
Stahl, A.6
Pollinger, F.7
Lee, T.-L.8
Zegenhagen, J.9
Reinert, F.10
-
52
-
-
0033727615
-
The influence of steps on the orientation of copper phthalocyanine monolayers on Au(111)
-
Chizhov, I.; Scoles, G.; Kahn, A. The influence of steps on the orientation of copper phthalocyanine monolayers on Au(111). Langmuir 2000, 16, 4358-4361.
-
(2000)
Langmuir
, vol.16
, pp. 4358-4361
-
-
Chizhov, I.1
Scoles, G.2
Kahn, A.3
-
53
-
-
79961107064
-
Normal-incidence X-ray standing-wave study of copper phthalocyanine submonolayers on Cu(111) and Au(111)
-
Kröger, I.; Stadtmüller, B.; Kleimann, C.; Rajput, P.; Kumpf, C. Normal-incidence X-ray standing-wave study of copper phthalocyanine submonolayers on Cu(111) and Au(111). Phys. Rev. B 2011, 83, 195414.
-
(2011)
Phys. Rev. B
, vol.83
, pp. 195414
-
-
Kröger, I.1
Stadtmüller, B.2
Kleimann, C.3
Rajput, P.4
Kumpf, C.5
-
54
-
-
33847758259
-
Vertical bonding distances of PTCDA on Au(111) and Ag(111): Relation to the bonding type
-
Henze, S.K.M.; Bauer, O.; Lee, T.L.; Sokolowski, M.; Tautz, F.S. Vertical bonding distances of PTCDA on Au(111) and Ag(111): Relation to the bonding type. Surf. Sci. 2007, 601, 1566-1573.
-
(2007)
Surf. Sci.
, vol.601
, pp. 1566-1573
-
-
Henze, S.K.M.1
Bauer, O.2
Lee, T.L.3
Sokolowski, M.4
Tautz, F.S.5
-
55
-
-
0001757447
-
Structure and phases of the Au(111) surface: X-ray-scattering measurements
-
Sandy, A.; Mochrie, S.; Zehner, D.; Huang, K.; Gibbs, D. Structure and phases of the Au(111) surface: X-ray-scattering measurements. Phys. Rev. B 1991, 43, 4667-4687.
-
(1991)
Phys. Rev. B
, vol.43
, pp. 4667-4687
-
-
Sandy, A.1
Mochrie, S.2
Zehner, D.3
Huang, K.4
Gibbs, D.5
-
56
-
-
20544433165
-
Van der Waals Volumes and Radii
-
Bondi, A. van der Waals Volumes and Radii. J. Phys. Chem. 1964, 68, 441-451.
-
(1964)
J. Phys. Chem.
, vol.68
, pp. 441-451
-
-
Bondi, A.1
-
57
-
-
84896920179
-
-
Note that the spacings of the crystalline (111) planes are essentially identical: 2.35 (2.41) A for Au vs. 2.36 (2.40) A for Ag in the experiments [Swanson, H.E.; Tatge, E. Standard X-ray Diffraction Powder Pattern, Standard X-ray Diffraction Powder Pattern, National Bureau of Standards (U.S.), 1953, Circular 539, 1, 1-95] (in our simulations)
-
Note that the spacings of the crystalline (111) planes are essentially identical: 2.35 (2.41) A for Au vs. 2.36 (2.40) A for Ag in the experiments [Swanson, H.E.; Tatge, E. Standard X-ray Diffraction Powder Pattern, Standard X-ray Diffraction Powder Pattern, National Bureau of Standards (U.S.), 1953, Circular 539, 1, 1-95] (in our simulations).
-
-
-
-
58
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J.P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
59
-
-
0037799714
-
Hybrid functionals based on a screened Coulomb potential
-
2006, 124,219906
-
Heyd, J.; Scuseria, G.E.; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 2003, 118, 8207; 2006, 124, 219906.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8207
-
-
Heyd, J.1
Scuseria, G.E.2
Ernzerhof, M.3
-
60
-
-
84891793869
-
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
-
Hofmann, O.T.; Atalla, V.; Moll, N.; Rinke, P.; Scheffler, M. Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory. New J. Phys. 2013, 15, 123028.
-
(2013)
New J. Phys.
, vol.15
, pp. 123028
-
-
Hofmann, O.T.1
Atalla, V.2
Moll, N.3
Rinke, P.4
Scheffler, M.5
-
61
-
-
0011336568
-
Energy level alignment and interfacial electronic structures at organic/metal and organic/organic interfaces
-
Ishii, H.; Sugiyama, K.; Ito, E.; Seki, K. Energy level alignment and interfacial electronic structures at organic/metal and organic/organic interfaces. Adv. Mater. 1999, 11, 605-625.
-
(1999)
Adv. Mater.
, vol.11
, pp. 605-625
-
-
Ishii, H.1
Sugiyama, K.2
Ito, E.3
Seki, K.4
-
62
-
-
0037088225
-
Strong electron-phonon coupling at a metal/organic interface: PTCDA/Ag(111)
-
Tautz, F.; Eremtchenko, M.; Schaefer, J.; Sokolowski, M.; Shklover, V.; Umbach, E. Strong electron-phonon coupling at a metal/organic interface: PTCDA/Ag(111). Phys. Rev. B 2002, 65, 125405.
-
(2002)
Phys. Rev. B
, vol.65
, pp. 125405
-
-
Tautz, F.1
Eremtchenko, M.2
Schaefer, J.3
Sokolowski, M.4
Shklover, V.5
Umbach, E.6
-
63
-
-
34447580226
-
Organic electronic devices and their functional interfaces
-
Koch, N. Organic electronic devices and their functional interfaces. ChemPhysChem 2007, 8, 1438-1455.
-
(2007)
ChemPhysChem
, vol.8
, pp. 1438-1455
-
-
Koch, N.1
-
64
-
-
37249062151
-
Impact of bidirectional charge transfer and molecular distortions on the electronic structure of a metal-organic interface
-
Romaner, L.; Heimel, G.; Brédas, J.-L.; Gerlach, A.; Schreiber, F.; Johnson, R.; Zegenhagen, J.; Duhm, S.; Koch, N.; Zojer, E. Impact of bidirectional charge transfer and molecular distortions on the electronic structure of a metal-organic interface. Phys. Rev. Lett. 2007, 99, 256801.
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 256801
-
-
Romaner, L.1
Heimel, G.2
Brédas, J.-L.3
Gerlach, A.4
Schreiber, F.5
Johnson, R.6
Zegenhagen, J.7
Duhm, S.8
Koch, N.9
Zojer, E.10
-
65
-
-
0000959967
-
Molecular level alignment at organic semiconductor-metal interfaces
-
Hill, I.G.; Rajagopal, A.; Kahn, A.; Hu, Y. Molecular level alignment at organic semiconductor-metal interfaces. Appl. Phys. Lett. 1998, 73, 662.
-
(1998)
Appl. Phys. Lett.
, vol.73
, pp. 662
-
-
Hill, I.G.1
Rajagopal, A.2
Kahn, A.3
Hu, Y.4
-
66
-
-
61349188314
-
Reducing the metal work function beyond pauli pushback: A computational investigation of tetrathiafulvalene and viologen on coinage metal surfaces
-
Hofmann, O.T.; Rangger, G.M.; Zojer, E. Reducing the metal work function beyond pauli pushback: A computational investigation of tetrathiafulvalene and viologen on coinage metal surfaces. J. Phys. Chem. C 2008, 112, 20357-20365.
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 20357-20365
-
-
Hofmann, O.T.1
Rangger, G.M.2
Zojer, E.3
-
67
-
-
33750170786
-
Fermi level alignment in molecular nanojunctions and its relation to charge transfer
-
Stadler, R.; Jacobsen, K. Fermi level alignment in molecular nanojunctions and its relation to charge transfer. Phys. Rev. B 2006, 74, 161405.
-
(2006)
Phys. Rev. B
, vol.74
, pp. 161405
-
-
Stadler, R.1
Jacobsen, K.2
-
68
-
-
65649086751
-
F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals
-
Rangger, G.; Hofmann, O.; Romaner, L.; Heimel, G.; Bröker, B.; Blum, R.-P.; Johnson, R.; Koch, N.; Zojer, E. F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals. Phys. Rev. B 2009, 79, 165306.
-
(2009)
Phys. Rev. B
, vol.79
, pp. 165306
-
-
Rangger, G.1
Hofmann, O.2
Romaner, L.3
Heimel, G.4
Bröker, B.5
Blum, R.-P.6
Johnson, R.7
Koch, N.8
Zojer, E.9
-
69
-
-
77953769091
-
Density-dependent reorientation and rehybridization of chemisorbed conjugated molecules for controlling interface electronic structure
-
Bröker, B.; Hofmann, O.T.; Rangger, G.M.; Frank, P.; Blum, R.P.; Rieger, R.; Venema, L.; Vollmer, A.; Müllen, K.; Rabe, J.P.; et al. Density-dependent reorientation and rehybridization of chemisorbed conjugated molecules for controlling interface electronic structure. Phys. Rev. Lett. 2010, 104, 246805.
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 246805
-
-
Bröker, B.1
Hofmann, O.T.2
Rangger, G.M.3
Frank, P.4
Blum, R.P.5
Rieger, R.6
Venema, L.7
Vollmer, A.8
Müllen, K.9
Rabe, J.P.10
-
70
-
-
26144450583
-
The metal work-functions determined from the energetic difference between the Fermi-level and the vacuum potential below the metal slab amount to 5.20 eV for Au(111) and 4.41 eV for Ag(111). 71. Perdew, J.P. Self-interaction correction to density-functional approximations for many-electron systems
-
The metal work-functions determined from the energetic difference between the Fermi-level and the vacuum potential below the metal slab amount to 5.20 eV for Au(111) and 4.41 eV for Ag(111). 71. Perdew, J.P. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 1981, 23, 5048-5079.
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048-5079
-
-
-
71
-
-
80555154074
-
Electronic level alignment at a metal-molecule interface from a short-range hybrid functional
-
Biller, A.; Tamblyn, I.; Neaton, J.B.; Kronik, L. Electronic level alignment at a metal-molecule interface from a short-range hybrid functional. J. Chem. Phys. 2011, 135, 164706.
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 164706
-
-
Biller, A.1
Tamblyn, I.2
Neaton, J.B.3
Kronik, L.4
-
72
-
-
77249131757
-
Simultaneously understanding the geometric and electronic structure of anthraceneselenolate on Au(111): A combined theoretical and experimental study
-
J. Phys. Chem. C 2010, 114, 12838
-
Track, A.M.; Rissner, F.; Heimel, G.; Romaner, L.; Kafer, D.; Bashir, A.; Rangger, G.M.; Hofmann, O.T.; Bucko, T.; Witte, G.; et al. Simultaneously understanding the geometric and electronic structure of anthraceneselenolate on Au(111): A combined theoretical and experimental study. J. Phys. Chem. C 2010, 114, 2677-2684; J. Phys. Chem. C 2010, 114, 12838.
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 2677-2684
-
-
Track, A.M.1
Rissner, F.2
Heimel, G.3
Romaner, L.4
Kafer, D.5
Bashir, A.6
Rangger, G.M.7
Hofmann, O.T.8
Bucko, T.9
Witte, G.10
-
73
-
-
67649395952
-
When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors
-
Phys. Rev. B 2010, 82,129903
-
Körzdörfer, T.; Kümmel, S.; Marom, N.; Kronik, L. When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors. Phys. Rev. B 2009, 79, 201205; Phys. Rev. B 2010, 82, 129903.
-
(2009)
Phys. Rev. B
, vol.79
, pp. 201205
-
-
Körzdörfer, T.1
Kümmel, S.2
Marom, N.3
Kronik, L.4
-
74
-
-
80555141243
-
Collectively induced quantum-confined Stark effect in monolayers of molecules consisting of polar repeating units
-
Rissner, F.; Egger, D.A.; Natan, A.; Korzdorfer, T.; Kummel, S.; Kronik, L.; Zojer, E. Collectively induced quantum-confined Stark effect in monolayers of molecules consisting of polar repeating units. J. Am. Chem. Soc. 2011, 133, 18634-18645.
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 18634-18645
-
-
Rissner, F.1
Egger, D.A.2
Natan, A.3
Korzdorfer, T.4
Kummel, S.5
Kronik, L.6
Zojer, E.7
-
75
-
-
34047114875
-
Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels
-
Evangelista, F.; Carravetta, V.; Stefani, G.; Jansik, B.; Alagia, M.; Stranges, S.; Ruocco, A. Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels. J. Chem. Phys. 2007, 126, 124709.
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 124709
-
-
Evangelista, F.1
Carravetta, V.2
Stefani, G.3
Jansik, B.4
Alagia, M.5
Stranges, S.6
Ruocco, A.7
-
76
-
-
84860270782
-
Low-energy scale excitations in the spectral function of organic monolayer systems
-
Ziroff, J.; Hame, S.; Kochler, M.; Bendounan, A.; Schöll, A.; Reinert, F. Low-energy scale excitations in the spectral function of organic monolayer systems. Phys. Rev. B 2012, 85, 161404.
-
(2012)
Phys. Rev. B
, vol.85
, pp. 161404
-
-
Ziroff, J.1
Hame, S.2
Kochler, M.3
Bendounan, A.4
Schöll, A.5
Reinert, F.6
-
77
-
-
2442537377
-
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
-
Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169
-
-
Kresse, G.1
Furthmüller, J.2
-
78
-
-
37149008098
-
Electrostatic properties of ideal and non-ideal polar organic monolayers: Implications for electronic devices
-
Natan, A.; Kronik, L.; Haick, H.; Tung, R.T. Electrostatic properties of ideal and non-ideal polar organic monolayers: Implications for electronic devices. Adv. Mater. 2007, 19, 4103-4117.
-
(2007)
Adv. Mater.
, vol.19
, pp. 4103-4117
-
-
Natan, A.1
Kronik, L.2
Haick, H.3
Tung, R.T.4
-
79
-
-
77954247724
-
Modeling the electronic properties of pi-conjugated self-assembled monolayers
-
Heimel, G.; Rissner, F.; Zojer, E. Modeling the electronic properties of pi-conjugated self-assembled monolayers. Adv. Mater. 2010, 22, 2494-513.
-
(2010)
Adv. Mater.
, vol.22
, pp. 2494-2513
-
-
Heimel, G.1
Rissner, F.2
Zojer, E.3
-
80
-
-
84865962980
-
Understanding interfacial electronic structure and charge transfer: An electrostatic perspective
-
Monti, O.L.A. Understanding interfacial electronic structure and charge transfer: An electrostatic perspective. J. Phys. Chem. Lett. 2012, 3, 2342-2351.
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2342-2351
-
-
Monti, O.L.A.1
-
81
-
-
77957916964
-
Influence of electrostatic fields on molecular electronic structure: Insights for interfacial charge transfer
-
Monti, O.L.; Steele, M.P. Influence of electrostatic fields on molecular electronic structure: Insights for interfacial charge transfer. Phys. Chem. Chem. Phys. 2010, 12, 12390-12400.
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 12390-12400
-
-
Monti, O.L.1
Steele, M.P.2
-
82
-
-
33748606013
-
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
-
Neugebauer, J.; Scheffler, M. Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111). Phys. Rev. B 1992, 46, 16067-16080.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 16067-16080
-
-
Neugebauer, J.1
Scheffler, M.2
-
83
-
-
25744460922
-
Projector augmented-wave method
-
Blöchl, P.E. Projector augmented-wave method. Phys. Rev. B 1994, 50, 17953-17979.
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
84
-
-
0011236321
-
From ultrasoft pseudopotentials to the projector augmented-wave method
-
Kresse, G.; Joubert, J. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758-1775.
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, J.2
-
85
-
-
1842816907
-
Special points for Brillouin-zone integrations
-
Monkhorst, H.J.; Pack, J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13, 5188-5192.
-
(1976)
Phys. Rev. B
, vol.13
, pp. 5188-5192
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
86
-
-
0000720337
-
High-precision sampling for Brillouin-zone integration in metals
-
Methfessel, M.; Paxton, A. High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B 1989, 40, 3616-3621.
-
(1989)
Phys. Rev. B
, vol.40
, pp. 3616-3621
-
-
Methfessel, M.1
Paxton, A.2
-
87
-
-
0002779092
-
The theory of molecular attractive forces between solids
-
Lifshits, E.M. The Theory of Molecular Attractive Forces between Solids. Sov. Phys. 1956, 2, 73-83.
-
(1956)
Sov. Phys.
, vol.2
, pp. 73-83
-
-
Lifshits, E.M.1
-
88
-
-
26744451143
-
Van der Waals interaction between an atom and a solid surface
-
Zaremba, E.; Kohn, W. Van der Waals interaction between an atom and a solid surface. Phys. Rev. B 1976, 13, 2270-2285.
-
(1976)
Phys. Rev. B
, vol.13
, pp. 2270-2285
-
-
Zaremba, E.1
Kohn, W.2
-
89
-
-
84874528678
-
Tkatchenko-scheffler van der waals correction method with and without self-consistent screening applied to solids
-
Bucko, T.; Lebègue, S.; Hafner, J.; Ángyán, J.G. Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids. Phys. Rev. B 2013, 87, 064110.
-
(2013)
Phys. Rev. B
, vol.87
, pp. 064110
-
-
Bucko, T.1
Lebègue, S.2
Hafner, J.3
Ángyán, J.G.4
-
90
-
-
17544379311
-
Geometry optimization of periodic systems using internal coordinates
-
Bucko, T.; Hafner, J.; Angyan, J.G. Geometry optimization of periodic systems using internal coordinates. J. Chem. Phys. 2005, 122, 124508.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 124508
-
-
Bucko, T.1
Hafner, J.2
Angyan, J.G.3
-
91
-
-
0036144974
-
Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)
-
Farkas, O.; Schlegel, H.B. Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS). Phys. Chem. Chem. Phys. 2002, 4, 11-15.
-
(2002)
Phys. Chem. Chem. Phys.
, vol.4
, pp. 11-15
-
-
Farkas, O.1
Schlegel, H.B.2
-
92
-
-
0002077637
-
Geometry optimization by direct inversion in the iterative subspace
-
Csaszar, P.; Pulay, P. Geometry optimization by direct inversion in the iterative subspace. J. Mol. Stuct. 1984, 114, 31-34.
-
(1984)
J. Mol. Stuct.
, vol.114
, pp. 31-34
-
-
Csaszar, P.1
Pulay, P.2
-
93
-
-
77950142475
-
Describing both dispersion interactions and electronic structure using density functional theory: The case of Metal-Phthalocyanine dimers
-
Marom, N.; Tkatchenko, A.; Scheffler, M.; Kronik, L. Describing both dispersion interactions and electronic structure using density functional theory: The case of Metal-Phthalocyanine dimers. J. Chem. Theory Comput. 2010, 6, 81-90.
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 81-90
-
-
Marom, N.1
Tkatchenko, A.2
Scheffler, M.3
Kronik, L.4
-
94
-
-
0141991888
-
The single-point calculation of CuPc on Au using the HSE functional took about 75 times longer than the PBE calculation and it would, therefore, be computationally unfeasible to perform the whole geometry optimization with the HSE functional. 96. Kokalj, A. Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
-
The single-point calculation of CuPc on Au using the HSE functional took about 75 times longer than the PBE calculation and it would, therefore, be computationally unfeasible to perform the whole geometry optimization with the HSE functional. 96. Kokalj, A. Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale. Comp. Mater. Sci. 2003, 28, 155-168.
-
(2003)
Comp. Mater. Sci.
, vol.28
, pp. 155-168
-
-
-
95
-
-
77949346057
-
Band gap states of copper phthalocyanine thin films induced by nitrogen exposure
-
Sueyoshi, T.; Kakuta, H.; Ono, M.; Sakamoto, K.; Kera, S.; Ueno, N. Band gap states of copper phthalocyanine thin films induced by nitrogen exposure. Appl. Phys. Lett. 2010, 96, 093303.
-
(2010)
Appl. Phys. Lett.
, vol.96
, pp. 093303
-
-
Sueyoshi, T.1
Kakuta, H.2
Ono, M.3
Sakamoto, K.4
Kera, S.5
Ueno, N.6
-
96
-
-
84879466177
-
Gap states in pentacene thin film induced by inert gas exposure
-
Bussolotti, F.; Kera, S.; Kudo, K.; Kahn, A.; Ueno, N. Gap states in Pentacene Thin Film Induced by Inert Gas Exposure. Phys. Rev. Lett. 2013, 110, 267602.
-
(2013)
Phys. Rev. Lett.
, vol.110
, pp. 267602
-
-
Bussolotti, F.1
Kera, S.2
Kudo, K.3
Kahn, A.4
Ueno, N.5
-
97
-
-
84874513359
-
Impact of molecule-dipole orientation on energy level alignment at the submolecular scale
-
Huang, Y.L.; Chen, W.; Bussolotti, F.; Niu, T.C.; Wee, A.T.S.; Ueno, N.; Kera, S. Impact of molecule-dipole orientation on energy level alignment at the submolecular scale. Phys. Rev. B 2013, 87, 085205.
-
(2013)
Phys. Rev. B
, vol.87
, pp. 085205
-
-
Huang, Y.L.1
Chen, W.2
Bussolotti, F.3
Niu, T.C.4
Wee, A.T.S.5
Ueno, N.6
Kera, S.7
-
98
-
-
84903362831
-
Noteworthy, a similar observation has recently been made by Hofmann et al. For interfaces between inorganic and organic semiconductors (C.F., Hofmann, O.T.; Deinert, J.C.; Xu, Y.; Rinke, P.; Stähler, J.; Wolf, M.; Scheffler, M. Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(10-10)
-
Noteworthy, a similar observation has recently been made by Hofmann et al. for interfaces between inorganic and organic semiconductors (c.f., Hofmann, O.T.; Deinert, J.C.; Xu, Y.; Rinke, P.; Stähler, J.; Wolf, M.; Scheffler, M. Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(10-10). J. Chem. Phys. 2013, 139, 174701.
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 174701
-
-
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