-
1
-
-
59949098337
-
The Electronic Properties of Graphene
-
Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The Electronic Properties of Graphene Rev. Mod. Phys. 2009, 81, 136-162
-
(2009)
Rev. Mod. Phys.
, vol.81
, pp. 136-162
-
-
Castro Neto, A.H.1
Guinea, F.2
Peres, N.M.R.3
Novoselov, K.S.4
Geim, A.K.5
-
2
-
-
42349087225
-
Superior Thermal Conductivity of Single-Layer Graphene
-
Balandin, A. A.; Ghosh, S.; Bao, W.; Calizo, I.; Teweldebrhan, D.; Miao, F.; Lau, C. N. Superior Thermal Conductivity of Single-Layer Graphene Nano Lett. 2008, 8, 902-907
-
(2008)
Nano Lett.
, vol.8
, pp. 902-907
-
-
Balandin, A.A.1
Ghosh, S.2
Bao, W.3
Calizo, I.4
Teweldebrhan, D.5
Miao, F.6
Lau, C.N.7
-
3
-
-
47749150628
-
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
-
Lee, C.; Wei, X.; Kysar, J. W.; Hone, J. Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene Science 2008, 321, 385-388
-
(2008)
Science
, vol.321
, pp. 385-388
-
-
Lee, C.1
Wei, X.2
Kysar, J.W.3
Hone, J.4
-
4
-
-
7444220645
-
Electric Field Effect in Atomically Thin Carbon Films
-
Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grivorieva, L. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
-
(2004)
Science
, vol.306
, pp. 666-669
-
-
Novoselov, K.S.1
Geim, A.K.2
Morozov, S.V.3
Jiang, D.4
Zhang, Y.5
Dubonos, S.V.6
Grivorieva, L.V.7
Firsov, A.A.8
-
5
-
-
77950941174
-
Synthesis of Graphene and Its Applications: A Review
-
Choi, W.; Lahiri, I.; Seelaboyina, R.; Kang, Y. S. Synthesis of Graphene and Its Applications: A Review Crit. Rev. Solid State Mater. Sci. 2010, 35, 52-71
-
(2010)
Crit. Rev. Solid State Mater. Sci.
, vol.35
, pp. 52-71
-
-
Choi, W.1
Lahiri, I.2
Seelaboyina, R.3
Kang, Y.S.4
-
6
-
-
77955407236
-
Controllable Synthesis of Graphene and its Applications
-
Wei, D.; Liu, Y. Controllable Synthesis of Graphene and its Applications Adv. Mater. 2010, 22, 3225-3241
-
(2010)
Adv. Mater.
, vol.22
, pp. 3225-3241
-
-
Wei, D.1
Liu, Y.2
-
7
-
-
79851485864
-
Graphene Growth on Ni(111) by Transformation of a Surface Carbide
-
Lahiri, J.; Miller, T.; Adamska, K.; Oleynik, I. I.; Batzill, M. Graphene Growth on Ni(111) by Transformation of a Surface Carbide Nano Lett. 2011, 11, 518-522
-
(2011)
Nano Lett.
, vol.11
, pp. 518-522
-
-
Lahiri, J.1
Miller, T.2
Adamska, K.3
Oleynik, I.I.4
Batzill, M.5
-
8
-
-
68149169083
-
Dynamics of Graphene Growth on a Metal Surface: A Time-Dependent Photoemission Study
-
Grüneis, A.; Kummer, K.; Vyalikh, D. V. Dynamics of Graphene Growth on a Metal Surface: A Time-Dependent Photoemission Study New J. Phys. 2009, 11, 073050
-
(2009)
New J. Phys.
, vol.11
, pp. 073050
-
-
Grüneis, A.1
Kummer, K.2
Vyalikh, D.V.3
-
9
-
-
79952942793
-
Graphene Nucleation on Transition Metal Surface: Structure Transformation and Role of the Metal Step Edge
-
Gao, J.; Yip, J.; Zhao, J.; Yakobson, B. I.; Ding, F. Graphene Nucleation on Transition Metal Surface: Structure Transformation and Role of the Metal Step Edge J. Am. Chem. Soc. 2011, 133, 5009-5015
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 5009-5015
-
-
Gao, J.1
Yip, J.2
Zhao, J.3
Yakobson, B.I.4
Ding, F.5
-
10
-
-
79957800701
-
Homogenous Nucleation of Graphitic Nanostructures from Carbon Chains on Ni(111)
-
Cheng, D.; Barcaro, G.; Charlier, J. C.; Hou, M.; Fortunelli, A. Homogenous Nucleation of Graphitic Nanostructures from Carbon Chains on Ni(111) J. Phys. Chem. C 2011, 115, 10537-10543
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 10537-10543
-
-
Cheng, D.1
Barcaro, G.2
Charlier, J.C.3
Hou, M.4
Fortunelli, A.5
-
11
-
-
79951989011
-
Production of Extended Single-Layer Graphene
-
Xu, M.; Fujita, D.; Sagisaka, K.; Watanabe, E.; Hanagata, N. Production of Extended Single-Layer Graphene ACS Nano 2011, 5, 1522-1528
-
(2011)
ACS Nano
, vol.5
, pp. 1522-1528
-
-
Xu, M.1
Fujita, D.2
Sagisaka, K.3
Watanabe, E.4
Hanagata, N.5
-
12
-
-
34047121249
-
In situ Observations of Catalyst Dynamics during Surface-Bound Carbon Nanotube Nucleation
-
Hofmann, S.; Sharma, R.; Ducati, C.; Du, G.; Mattevi, C.; Cepek, C.; Cantoro, M.; Pisana, S.; Parvez, A.; Cervantes-Sodi, F. In situ Observations of Catalyst Dynamics during Surface-Bound Carbon Nanotube Nucleation Nano Lett. 2007, 7, 602-608
-
(2007)
Nano Lett.
, vol.7
, pp. 602-608
-
-
Hofmann, S.1
Sharma, R.2
Ducati, C.3
Du, G.4
Mattevi, C.5
Cepek, C.6
Cantoro, M.7
Pisana, S.8
Parvez, A.9
Cervantes-Sodi, F.10
-
13
-
-
79953712353
-
Controlled Growth of Multilayer, Few-Layer, and Single-Layer Graphene on Metal Substrates
-
Yao, Y.; Li, Z.; Lin, Z.; Moon, K.-S.; Agar, J.; Wong, C. Controlled Growth of Multilayer, Few-Layer, and Single-Layer Graphene on Metal Substrates J. Phys. Chem. C 2011, 115, 5232-5238
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 5232-5238
-
-
Yao, Y.1
Li, Z.2
Lin, Z.3
Moon, K.-S.4
Agar, J.5
Wong, C.6
-
14
-
-
80755142865
-
Effects of Polycrystalline Cu Substrate on Graphene Growth by Chemical Vapor Deposition
-
Wood, J. D.; Schmucker, S. W.; Lyons, A. S.; Pop, E.; Lyding, J. W. Effects of Polycrystalline Cu Substrate on Graphene Growth by Chemical Vapor Deposition Nano Lett. 2011, 11, 4547-4554
-
(2011)
Nano Lett.
, vol.11
, pp. 4547-4554
-
-
Wood, J.D.1
Schmucker, S.W.2
Lyons, A.S.3
Pop, E.4
Lyding, J.W.5
-
15
-
-
80455178868
-
Origin of the Mosaicity in Graphene Grown on Cu(111)
-
Nie, S.; Wofford, J. M.; Bartelt, N. C.; Dubon, O. D.; McCarty, K. F. Origin of the Mosaicity in Graphene Grown on Cu(111) Phys. Rev. B 2011, 84, 155425
-
(2011)
Phys. Rev. B
, vol.84
, pp. 155425
-
-
Nie, S.1
Wofford, J.M.2
Bartelt, N.C.3
Dubon, O.D.4
McCarty, K.F.5
-
16
-
-
79961022208
-
Synthesis of High-Quality Monolayer and Bilayer Graphene on Copper Using Chemical Vapor Deposition
-
Liu, W.; Li, H.; Xu, C.; Khatami, Y.; Banerjee, K. Synthesis of High-Quality Monolayer and Bilayer Graphene on Copper Using Chemical Vapor Deposition Carbon 2011, 49, 4122-4130
-
(2011)
Carbon
, vol.49
, pp. 4122-4130
-
-
Liu, W.1
Li, H.2
Xu, C.3
Khatami, Y.4
Banerjee, K.5
-
17
-
-
77956445130
-
Epitaxial Graphene on Cu(111)
-
Gao, L.; Guest, J. R.; Guisinger, N. P. Epitaxial Graphene on Cu(111) Nano Lett. 2010, 10, 3512-3516
-
(2010)
Nano Lett.
, vol.10
, pp. 3512-3516
-
-
Gao, L.1
Guest, J.R.2
Guisinger, N.P.3
-
18
-
-
71949096648
-
Evolution of Graphene Growth on Ni and Cu by Carbon Isotope Labeling
-
Li, X.; Cai, W.; Colombo, L.; Ruoff, R. S. Evolution of Graphene Growth on Ni and Cu by Carbon Isotope Labeling Nano Lett. 2009, 9, 4268-4272
-
(2009)
Nano Lett.
, vol.9
, pp. 4268-4272
-
-
Li, X.1
Cai, W.2
Colombo, L.3
Ruoff, R.S.4
-
19
-
-
84855830951
-
Rapid Synthesis of Few-Layer Graphene over Cu Foil
-
Kumar, A.; Voevodin, A. A.; Zemlyanov, D.; Zakharov, D. N.; Fisher, T. S. Rapid Synthesis of Few-Layer Graphene over Cu Foil Carbon 2012, 50, 1546-1553
-
(2012)
Carbon
, vol.50
, pp. 1546-1553
-
-
Kumar, A.1
Voevodin, A.A.2
Zemlyanov, D.3
Zakharov, D.N.4
Fisher, T.S.5
-
20
-
-
80053605863
-
Epitaxial Growth of Large-Area Single-Layer Graphene over Cu(111)/Sapphire by Atmospheric Pressure CVD
-
Hu, B.; Ago, H.; Ito, Y.; Kawahara, K.; Tsuji, M.; Magome, E.; Sumitani, K.; Mizuta, N.; Ikeda, K.-i.; Mizuno, S. Epitaxial Growth of Large-Area Single-Layer Graphene over Cu(111)/Sapphire by Atmospheric Pressure CVD Carbon 2012, 50, 57-65
-
(2012)
Carbon
, vol.50
, pp. 57-65
-
-
Hu, B.1
Ago, H.2
Ito, Y.3
Kawahara, K.4
Tsuji, M.5
Magome, E.6
Sumitani, K.7
Mizuta, N.8
Mizuno, S.9
-
21
-
-
79961024220
-
Chemical Vapor Deposition Synthesis of Graphene on Copper with Methanol, Ethanol, and Propanol Precursors
-
Guermoune, A.; Chari, T.; Popescu, F.; Sabri, S. S.; Guillemette, J.; Skulason, H. S.; Szkopek, T.; Siaj, M. Chemical Vapor Deposition Synthesis of Graphene on Copper with Methanol, Ethanol, And Propanol Precursors Carbon 2011, 49, 4204-4210
-
(2011)
Carbon
, vol.49
, pp. 4204-4210
-
-
Guermoune, A.1
Chari, T.2
Popescu, F.3
Sabri, S.S.4
Guillemette, J.5
Skulason, H.S.6
Szkopek, T.7
Siaj, M.8
-
22
-
-
77958102349
-
Comparison of Single-Walled Carbon Nanotube Growth from Fe and Ni Nanoparticles using QM/MD Simulations
-
Page, A. J.; Minami, S.; Ohta, Y.; Irle, S.; Morokuma, K. Comparison of Single-Walled Carbon Nanotube Growth From Fe and Ni Nanoparticles using QM/MD Simulations Carbon 2010, 48, 3014-3026
-
(2010)
Carbon
, vol.48
, pp. 3014-3026
-
-
Page, A.J.1
Minami, S.2
Ohta, Y.3
Irle, S.4
Morokuma, K.5
-
23
-
-
59649112149
-
Tight-Binding Potential for Atomistic Simulations of Carbon Interacting with Transition Metals: Application to the Ni-C System
-
Amara, H.; Roussel, J. M.; Bichara, C.; Gaspard, J. P.; Ducastelle, F. Tight-Binding Potential for Atomistic Simulations of Carbon Interacting with Transition Metals: Application to the Ni-C System Phys. Rev. B 2009, 79, 014109
-
(2009)
Phys. Rev. B
, vol.79
, pp. 014109
-
-
Amara, H.1
Roussel, J.M.2
Bichara, C.3
Gaspard, J.P.4
Ducastelle, F.5
-
24
-
-
80052562512
-
First-Principles Thermodynamics of Graphene Growth on Cu Surfaces
-
Zhang, W.; Wu, P.; Li, Z.; Yang, J. First-Principles Thermodynamics of Graphene Growth on Cu Surfaces J. Phys. Chem. C 2011, 115, 17782-17787
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 17782-17787
-
-
Zhang, W.1
Wu, P.2
Li, Z.3
Yang, J.4
-
25
-
-
84867177651
-
Plasma Species Interacting with Nickel Surfaces: Toward an Atomic Scale Understanding of Plasma-Catalysis
-
Somers, W.; Bogaerts, A.; van Duin, A. C. T.; Neyts, E. C. Plasma Species Interacting with Nickel Surfaces: Toward an Atomic Scale Understanding of Plasma-Catalysis J. Phys. Chem. C 2012, 116, 20958-20965
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 20958-20965
-
-
Somers, W.1
Bogaerts, A.2
Van Duin, A.C.T.3
Neyts, E.C.4
-
26
-
-
84867157744
-
How the Orientation of Graphene Is Determined during Chemical Vapor Deposition Growth
-
Zhang, X.; Xu, Z.; Hui, L.; Xin, J.; Ding, F. How the Orientation of Graphene Is Determined during Chemical Vapor Deposition Growth J. Phys. Chem. Lett. 2012, 3, 2822-2827
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2822-2827
-
-
Zhang, X.1
Xu, Z.2
Hui, L.3
Xin, J.4
Ding, F.5
-
27
-
-
84875469918
-
Ab Initio Molecular Dynamics Simulation of Dissociation of Methane on Nickel(111) Surface: Unravelling Initial Stage of Graphene Growth via a CVD Technique
-
Shibuta, Y.; Arifin, R.; Shimamura, K.; Oguri, T.; Shimojo, F.; Yamaguchi, S. Ab Initio Molecular Dynamics Simulation of Dissociation of Methane on Nickel(111) Surface: Unravelling Initial Stage of Graphene Growth via a CVD Technique Chem. Phys. Lett. 2013, 565, 92-97
-
(2013)
Chem. Phys. Lett.
, vol.565
, pp. 92-97
-
-
Shibuta, Y.1
Arifin, R.2
Shimamura, K.3
Oguri, T.4
Shimojo, F.5
Yamaguchi, S.6
-
28
-
-
70349909918
-
Growth of Dome-Shaped Carbon Nanoislands on Ir(111): The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene
-
Lacovig, P.; Pozzo, M.; AlfeÌe, D.; Vilmercati, P.; Baraldi, A.; Lizzit, S. Growth of Dome-Shaped Carbon Nanoislands on Ir(111): The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene Phys. Rev. Lett. 2009, 103, 166101
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 166101
-
-
Lacovig, P.1
Pozzo, M.2
Alfeìe, D.3
Vilmercati, P.4
Baraldi, A.5
Lizzit, S.6
-
29
-
-
78751562551
-
Formation of Identical-Size Graphene Nanoclusters on Ru(0001)
-
Cui, Y.; Fu, Q.; Zhang, H.; Bao, X. Formation of Identical-Size Graphene Nanoclusters on Ru(0001). Chem. Commun. 2011, 47
-
(2011)
Chem. Commun.
, vol.47
-
-
Cui, Y.1
Fu, Q.2
Zhang, H.3
Bao, X.4
-
30
-
-
79851472859
-
Size-Selective Carbon Nanoclusters as Precursors to the Growth of Epitaxial Graphene
-
Wang, B.; Ma, X.; Caffio, M.; Schaub, R.; Li, W.-X. Size-Selective Carbon Nanoclusters as Precursors to the Growth of Epitaxial Graphene Nano Lett. 2010, 11, 424-430
-
(2010)
Nano Lett.
, vol.11
, pp. 424-430
-
-
Wang, B.1
Ma, X.2
Caffio, M.3
Schaub, R.4
Li, W.-X.5
-
31
-
-
84863116704
-
Magic Carbon Clusters in the Chemical Vapor Deposition Growth of Graphene
-
Yuan, Q.; Gao, J.; Shu, H.; Zhao, J.; Chen, X.; Ding, F. Magic Carbon Clusters in the Chemical Vapor Deposition Growth of Graphene J. Am. Chem. Soc. 2012, 134, 2970-2975
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 2970-2975
-
-
Yuan, Q.1
Gao, J.2
Shu, H.3
Zhao, J.4
Chen, X.5
Ding, F.6
-
32
-
-
79955818551
-
Transforming C60 Molecules into Graphene Quantum Dots
-
Lu, J.; Yeo, P. S. E.; Gan, C. K.; Wu, P.; Loh, K. P. Transforming C60 Molecules into Graphene Quantum Dots Nat. Nano 2011, 6, 247-252
-
(2011)
Nat. Nano
, vol.6
, pp. 247-252
-
-
Lu, J.1
Yeo, P.S.E.2
Gan, C.K.3
Wu, P.4
Loh, K.P.5
-
33
-
-
83055161553
-
Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations
-
Wang, Y.; Page, A. J.; Nishimoto, Y.; Qian, H.-J.; Morokuma, K.; Irle, S. Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations J. Am. Chem. Soc. 2011, 133, 18837-18842
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 18837-18842
-
-
Wang, Y.1
Page, A.J.2
Nishimoto, Y.3
Qian, H.-J.4
Morokuma, K.5
Irle, S.6
-
34
-
-
84864045752
-
Sub-Surface Nucleation of Graphene Precursors Near a Ni(111) Step-Edge
-
Li, H.-B.; Page, A. J.; Wang, Y.; Irle, S.; Morokuma, K. Sub-Surface Nucleation of Graphene Precursors Near a Ni(111) Step-Edge Chem. Commun. 2012, 48, 7937-7939
-
(2012)
Chem. Commun.
, vol.48
, pp. 7937-7939
-
-
Li, H.-B.1
Page, A.J.2
Wang, Y.3
Irle, S.4
Morokuma, K.5
-
35
-
-
84880559830
-
Atomistic mechanism of carbon nanostructure self-assembly as predicted by nonequilibrium QM/MD simulations
-
Leszczynski, J. Shukla, M. K. Springer-European Academy of Sciences
-
Irle, S.; Page, A. J.; Saha, B.; Wang, Y.; Chandrakumar, K. R. S.; Nishimoto, Y.; Qian, H.-J.; Morokuma, K.: Atomistic mechanism of carbon nanostructure self-assembly as predicted by nonequilibrium QM/MD simulations. In Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends; Leszczynski, J.; Shukla, M. K., Eds.; Springer-European Academy of Sciences, 2012.
-
(2012)
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends
-
-
Irle, S.1
Page, A.J.2
Saha, B.3
Wang, Y.4
Chandrakumar, K.R.S.5
Nishimoto, Y.6
Qian, H.-J.7
Morokuma, K.8
-
36
-
-
77958082974
-
Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Healing Determined Using QM/MD Methods
-
Page, A. J.; Ohta, Y.; Irle, S.; Morokuma, K. Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth and Healing Determined Using QM/MD Methods Acc. Chem. Res. 2010, 43, 1375-1385
-
(2010)
Acc. Chem. Res.
, vol.43
, pp. 1375-1385
-
-
Page, A.J.1
Ohta, Y.2
Irle, S.3
Morokuma, K.4
-
37
-
-
33748286824
-
The C60 Formation Puzzle ″solved″: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism
-
Irle, S.; Zheng, G.; Wang, Z.; Morokuma, K. The C60 Formation Puzzle ″Solved″: QM/MD Simulations Reveal the Shrinking Hot Giant Road of the Dynamic Fullerene Self-Assembly Mechanism J. Phys. Chem. B 2006, 14531-14545
-
(2006)
J. Phys. Chem. B
, pp. 14531-14545
-
-
Irle, S.1
Zheng, G.2
Wang, Z.3
Morokuma, K.4
-
38
-
-
36749110571
-
A Computer Simulation Method for the Calculation of Equilibrium Constants for the Formation of Physical Clusters of Molecules: Application to Small Water Clusters
-
Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. A Computer Simulation Method for the Calculation of Equilibrium Constants for the Formation of Physical Clusters of Molecules: Application to Small Water Clusters J. Chem. Phys. 1982, 76, 637-649
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 637-649
-
-
Swope, W.C.1
Andersen, H.C.2
Berens, P.H.3
Wilson, K.R.4
-
39
-
-
1542779956
-
Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties
-
Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties Phys. Rev. B 1998, 58, 7260-7268
-
(1998)
Phys. Rev. B
, vol.58
, pp. 7260-7268
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, T.6
Suhai, S.7
Seifert, G.8
-
40
-
-
36049006141
-
Parameterization of Transition Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding Method: 1. Parameterization of Ti, Fe, Co, and Ni
-
Zheng, G.; Witek, H.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Elstner, M.; Kohler, C.; Frauenheim, T. Parameterization of Transition Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding Method: 1. Parameterization of Ti, Fe, Co, and Ni J. Chem. Theory Comput. 2007, 3, 1349-1367
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1349-1367
-
-
Zheng, G.1
Witek, H.2
Bobadova-Parvanova, P.3
Irle, S.4
Musaev, D.G.5
Prabhakar, R.6
Morokuma, K.7
Elstner, M.8
Kohler, C.9
Frauenheim, T.10
-
41
-
-
0000988048
-
Fractional Occupations and Density-Functional Energies and Forces
-
Weinert, M.; Davenport, J. W. Fractional Occupations and Density-Functional Energies and Forces Phys. Rev. B 1992, 45, 13709-13712
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13709-13712
-
-
Weinert, M.1
Davenport, J.W.2
-
42
-
-
0001456328
-
Energy versus Free-Energy Conservation in First-Principles Molecular Dynamics
-
Wentzcovitch, R. M.; Martins, J. L.; Allen, P. B. Energy versus Free-Energy Conservation in First-Principles Molecular Dynamics Phys. Rev. B 1992, 45, 11372
-
(1992)
Phys. Rev. B
, vol.45
, pp. 11372
-
-
Wentzcovitch, R.M.1
Martins, J.L.2
Allen, P.B.3
-
43
-
-
80054035300
-
In Situ Characterization of Alloy Catalysts for Low-Temperature Graphene Growth
-
Weatherup, R. S.; Bayer, B. C.; Blume, R.; Ducati, C.; Baehtz, C.; Schlögl, R.; Hofmann, S. In Situ Characterization of Alloy Catalysts for Low-Temperature Graphene Growth Nano Lett. 2011, 11, 4154-4160
-
(2011)
Nano Lett.
, vol.11
, pp. 4154-4160
-
-
Weatherup, R.S.1
Bayer, B.C.2
Blume, R.3
Ducati, C.4
Baehtz, C.5
Schlögl, R.6
Hofmann, S.7
-
45
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
46
-
-
12844286241
-
Ab Initio Molecular Dynamics for Liquid Metals
-
Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558-561
-
-
Kresse, G.1
Hafner, J.2
-
47
-
-
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, 11169-11186
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
48
-
-
0030190741
-
Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
49
-
-
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
-
50
-
-
0030570070
-
Autocatalysis during Fullerene Growth
-
Eggen, B. R.; Heggie, M. I.; Jungnickel, G.; Latham, C.; Jones, R.; Briddon, P. R. Autocatalysis during Fullerene Growth Science 1996, 272, 87-9
-
(1996)
Science
, vol.272
, pp. 87-89
-
-
Eggen, B.R.1
Heggie, M.I.2
Jungnickel, G.3
Latham, C.4
Jones, R.5
Briddon, P.R.6
-
51
-
-
71049175257
-
Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation
-
Page, A. J.; Ohta, Y.; Okamoto, Y.; Irle, S.; Morokuma, K. Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation J. Phys. Chem. C 2009, 113, 20198-20207
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 20198-20207
-
-
Page, A.J.1
Ohta, Y.2
Okamoto, Y.3
Irle, S.4
Morokuma, K.5
-
52
-
-
70349100348
-
Model for Self-Assembly of Carbon Nanotubes from Acetylene Based on Real-Time Studies of Vertically Aligned Growth Kinetics
-
Eres, G.; Rouleau, C. M.; Yoon, M.; Puretzky, A. A.; Jackson, J. J.; Geohegan, D. B. Model for Self-Assembly of Carbon Nanotubes from Acetylene Based on Real-Time Studies of Vertically Aligned Growth Kinetics J. Phys. Chem. C 2009, 113, 15484-15491
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 15484-15491
-
-
Eres, G.1
Rouleau, C.M.2
Yoon, M.3
Puretzky, A.A.4
Jackson, J.J.5
Geohegan, D.B.6
-
53
-
-
79957487476
-
Communication: Stable Carbon Nanoarches in the Initial Stages of Epitaxial Growth of Graphene on Cu(111)
-
Van Wesep, R. G.; Chen, H.; Zhu, W.; Zhang, Z. Communication: Stable Carbon Nanoarches in the Initial Stages of Epitaxial Growth of Graphene on Cu(111) J. Chem. Phys. 2011, 134, 171105-4
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 171105-171114
-
-
Van Wesep, R.G.1
Chen, H.2
Zhu, W.3
Zhang, Z.4
-
54
-
-
77956066485
-
Communication: Coalescence of Carbon Atoms on Cu (111) Surface: Emergence of a Stable Bridging-Metal Structure Motif
-
Wu, P.; Zhang, W.; Li, Z.; Yang, J.; Hou, J. G. Communication: Coalescence of Carbon Atoms on Cu (111) Surface: Emergence of a Stable Bridging-Metal Structure Motif J. Chem. Phys. 2010, 133, 071101-4
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 071101-071104
-
-
Wu, P.1
Zhang, W.2
Li, Z.3
Yang, J.4
Hou, J.G.5
-
55
-
-
84863337798
-
Molecular Dynamics Simulation of Chemical Vapor Deposition Graphene Growth on Ni (111) Surface
-
Meng, L.; Sun, Q.; Wang, J.; Ding, F. Molecular Dynamics Simulation of Chemical Vapor Deposition Graphene Growth on Ni (111) Surface J. Phys. Chem. C 2012, 116, 6097-6102
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 6097-6102
-
-
Meng, L.1
Sun, Q.2
Wang, J.3
Ding, F.4
-
56
-
-
78649731279
-
QM/MD Simulation of SWCNT Nucleation on Transition Metal Carbide Nanoparticles
-
Page, A. J.; Yamane, H.; Ohta, Y.; Irle, S.; Morokuma, K. QM/MD Simulation of SWCNT Nucleation on Transition Metal Carbide Nanoparticles J. Am. Chem. Soc. 2010, 132, 15699-15707
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 15699-15707
-
-
Page, A.J.1
Yamane, H.2
Ohta, Y.3
Irle, S.4
Morokuma, K.5
-
57
-
-
48249108467
-
First Principles Study of the Stability and the Formation Kinetics of Subsurface and Bulk Carbon on a Ni Catalyst
-
Xu, J.; Saeys, M. First Principles Study of the Stability and the Formation Kinetics of Subsurface and Bulk Carbon on a Ni Catalyst J. Phys. Chem. C 2008, 112, 9679-9685
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 9679-9685
-
-
Xu, J.1
Saeys, M.2
-
58
-
-
84865101575
-
Graphene on Metal Surfaces and Its Hydrogen Adsorption: A meta-GGA Functional Study
-
Andersen, M.; Hornekær, L.; Hammer, B. Graphene on Metal Surfaces and Its Hydrogen Adsorption: A meta-GGA Functional Study Phys. Rev. B 2012, 86, 085405
-
(2012)
Phys. Rev. B
, vol.86
, pp. 085405
-
-
Andersen, M.1
Hornekær, L.2
Hammer, B.3
-
59
-
-
77954894173
-
Graphene on Metals: A van der Waals Density Functional Study
-
Vanin, M.; Mortensen, J. J.; Kelkkanen, A. K.; Garcia-Lastra, J. M.; Thygesen, K. S.; Jacobsen, K. W. Graphene on Metals: A van der Waals Density Functional Study Phys. Rev. B 2010, 81, 081408
-
(2010)
Phys. Rev. B
, vol.81
, pp. 081408
-
-
Vanin, M.1
Mortensen, J.J.2
Kelkkanen, A.K.3
Garcia-Lastra, J.M.4
Thygesen, K.S.5
Jacobsen, K.W.6
-
60
-
-
70349909918
-
Growth of Dome-Shaped Carbon Nanoislands on Ir(111): The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene
-
Lacovig, P.; Pozzo, M.; Alfe, D.; Baraldi, A.; Lizzit, S. Growth of Dome-Shaped Carbon Nanoislands on Ir(111): The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene Phys. Rev. Lett. 2009, 103, 166101/1-4-4
-
(2009)
Phys. Rev. Lett.
, vol.103
-
-
Lacovig, P.1
Pozzo, M.2
Alfe, D.3
Baraldi, A.4
Lizzit, S.5
|