-
1
-
-
0035957725
-
Energy Gaps in "metallic" Single-Walled Carbon Nanotubes
-
Ouyang, M.; Huang, J.-H.; Cheung, C. L.; Lieber, C. M. Energy Gaps in "Metallic" Single-Walled Carbon Nanotubes Science 2001, 292, 702-705
-
(2001)
Science
, vol.292
, pp. 702-705
-
-
Ouyang, M.1
Huang, J.-H.2
Cheung, C.L.3
Lieber, C.M.4
-
2
-
-
33749158736
-
Band-gap formation in (n,0) single-walled carbon nanotubes (n = 9,12,15,18): A first-principles study
-
Miyake, T.; Saito, S. Band-gap formation in (n,0) single-walled carbon nanotubes (n = 9,12,15,18): A first-principles study Phys. Rev. B 2005, 72, 073404
-
(2005)
Phys. Rev. B
, vol.72
, pp. 073404
-
-
Miyake, T.1
Saito, S.2
-
3
-
-
0041703614
-
Variations of the Geometries and Band Gaps of Single-Walled Carbon Nanotubes and the Effect of Charge Injection
-
Sun, G.; Kürti, J.; Kertesz, M.; Baughman, R. H. Variations of the Geometries and Band Gaps of Single-Walled Carbon Nanotubes and the Effect of Charge Injection J. Phys. Chem. B. 2003, 107, 6924-6931
-
(2003)
J. Phys. Chem. B.
, vol.107
, pp. 6924-6931
-
-
Sun, G.1
Kürti, J.2
Kertesz, M.3
Baughman, R.H.4
-
5
-
-
0000189651
-
Density-Functional Thermochemistry. III. The Role of Exact Exchange
-
Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
6
-
-
33751157732
-
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
-
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
7
-
-
0000053430
-
On the Prediction of Band Gaps from Hybrid Functional Theory
-
Muscat, J.; Wander, A.; Harrison, N. M. On the Prediction of Band Gaps from Hybrid Functional Theory Chem. Phys. Lett. 2003, 342, 397-401
-
(2003)
Chem. Phys. Lett.
, vol.342
, pp. 397-401
-
-
Muscat, J.1
Wander, A.2
Harrison, N.M.3
-
9
-
-
0037481958
-
Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study
-
Xu, X.; Kua, J.; Periana, R. A.; Goddard, W. A., III. Structure, Bonding, And Stability of a Catalytica Platinum(II) Catalyst: A Computational Study Organometallics 2003, 22, 2057-2068
-
(2003)
Organometallics
, vol.22
, pp. 2057-2068
-
-
Xu, X.1
Kua, J.2
Periana, R.A.3
Iii., A.G.W.4
-
11
-
-
36049059487
-
Optical Study of the Electronic Structure of Diamond
-
Roberts, R. A.; Walker, W. C. Optical Study of the Electronic Structure of Diamond Phys. Rev. 1967, 161, 730-735
-
(1967)
Phys. Rev.
, vol.161
, pp. 730-735
-
-
Roberts, R.A.1
Walker, W.C.2
-
12
-
-
0001057147
-
Three-Dimensional Band Structure of Graphite Studied by Angle-Resolved Photoemission Using Ultraviolet Synchrotron Radiation
-
Marchand, D.; Frétigny, C.; Laguës, M.; Batallan, F.; Simon, C.; Rosenman, I.; Pinchaux, R. Three-Dimensional Band Structure of Graphite Studied by Angle-Resolved Photoemission Using Ultraviolet Synchrotron Radiation Phys. Rev. B 1984, 30, 4788-4795
-
(1984)
Phys. Rev. B
, vol.30
, pp. 4788-4795
-
-
Marchand, D.1
Frétigny, C.2
Laguës, M.3
Batallan, F.4
Simon, C.5
Rosenman, I.6
Pinchaux, R.7
-
13
-
-
41549157663
-
Fractional Charge Perspective on the Band Gap in Density-Functional Theory
-
Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Fractional Charge Perspective on the Band Gap in Density-Functional Theory Phys. Rev. B 2008, 77, 115123
-
(2008)
Phys. Rev. B
, vol.77
, pp. 115123
-
-
Cohen, A.J.1
Mori-Sanchez, P.2
Yang, W.3
-
14
-
-
34547699445
-
Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics
-
Matsuda, Y.; Deng, W.-Q.; Goddard, W. A., III. Contact Resistance Properties between Nanotubes and Various Metals from Quantum Mechanics J. Phys. Chem. C 2007, 111, 11113-11116
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 11113-11116
-
-
Matsuda, Y.1
Deng, W.-Q.2
Iii., A.G.W.3
-
15
-
-
24344436361
-
Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes
-
Barone, V.; Peralta, J. E.; Wert, M.; Heyd, J.; Scuseria, G. E. Density Functional Theory Study of Optical Transitions in Semiconducting Single-Walled Carbon Nanotubes Nano Lett. 2005, 5, 1621-1624
-
(2005)
Nano Lett.
, vol.5
, pp. 1621-1624
-
-
Barone, V.1
Peralta, J.E.2
Wert, M.3
Heyd, J.4
Scuseria, G.E.5
-
16
-
-
9644267243
-
Hybridization Effects and Metallicity in Small Radius Carbon Nanotubes
-
Blase, X.; Benedict, L. X.; Shirley, E. L.; Louie, S. G. Hybridization Effects and Metallicity in Small Radius Carbon Nanotubes Phys. Rev. Lett. 1994, 72, 1878-1881
-
(1994)
Phys. Rev. Lett.
, vol.72
, pp. 1878-1881
-
-
Blase, X.1
Benedict, L.X.2
Shirley, E.L.3
Louie, S.G.4
-
17
-
-
33744603046
-
Electronic-Structure of Chiral Graphene Tubules
-
Saito, R.; Fujita, M.; Dresselhaus., G.; Dresselhaus, M. S. Electronic-Structure of Chiral Graphene Tubules Appl. Phys. Lett. 1992, 60, 2204-2206
-
(1992)
Appl. Phys. Lett.
, vol.60
, pp. 2204-2206
-
-
Saito, R.1
Fujita, M.2
Dresselhaus, G.3
Dresselhaus, M.S.4
-
19
-
-
2642660458
-
Electronic Structure of Atomically Resolved Carbon Nanotubes
-
Wildöer, J. W. G.; Venema, L. C.; Rinzler, A. G.; Smalley, R. E.; Dekker, C. Electronic Structure of Atomically Resolved Carbon Nanotubes Nature 1998, 391, 59-62
-
(1998)
Nature
, vol.391
, pp. 59-62
-
-
Wildöer, J.W.G.1
Venema, L.C.2
Rinzler, A.G.3
Smalley, R.E.4
Dekker, C.5
-
21
-
-
0000343414
-
Position of K Atoms in Doped Single-Walled Carbon Nanotube Crystals
-
Gao, G.; Çaǧin, T.; Goddard, W. A., III. Position of K Atoms in Doped Single-Walled Carbon Nanotube Crystals Phys. Rev. Lett. 1998, 80, 5556-5559
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 5556-5559
-
-
Gao, G.1
Çaǧin, T.2
Goddard III, W.A.3
-
23
-
-
34948860883
-
-
et al.; University of Torino: Torino, Italy,; see.
-
Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; et al. CRYSTAL 06 User's Manual; University of Torino: Torino, Italy, 2006; see: http://www.crystal.unito.it.
-
(2006)
CRYSTAL 06 User's Manual
-
-
Dovesi, R.1
Saunders, V.R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Pascale, F.6
Civalleri, B.7
Doll, K.8
Harrison, N.M.9
-
24
-
-
0000041099
-
Pseudopotential Hartree-Fock Study of Seventeen III-V and IV-IV Semiconductors
-
Causa, M.; Dovesi, R; Roetti, C. Pseudopotential Hartree-Fock Study of Seventeen III-V and IV-IV Semiconductors Phys. Rev. B 1991, 43, 11937-11943
-
(1991)
Phys. Rev. B
, vol.43
, pp. 11937-11943
-
-
Causa, M.1
Dovesi, R.2
Roetti, C.3
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