Effect of charge on the interaction of two C60 molecules from MNDO and ab initio UHF methods: Stability and HOMO-LUMO gaps

Journal of Molecular Structure: THEOCHEM

Volumn 625, Issue 1-3, 2003, Pages 189-197

  Santos, J D ^a   Longo, E ^b   Taft, C A ^c  

^a UNIVERSIDADE ESTADUAL DE GOIÁS   (Brazil)

^b FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

^c CENTRO BRASILEIRO DE PESQUISAS FÍSICAS   (Brazil)

Author keywords

Electron; Stability; Superconductivity

Indexed keywords

CARBON;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; ELECTRON TRANSPORT; ENERGY; MOLECULE;

EID: 0037696606     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00019-8     Document Type: Article

References (24)

1. C.A. Taft, T.C. Guimarães, A.C. Pavão, W.A. Lester Jr., Int. Rev. Phys. Chem. 18 (1999) 163.
2. D.K. Bohme, Int. Rev. Phys. Chem. 13 (1994) 163.
3. J. Divino, E. Longo, C. Taft, THEOCHEM 538 (2001) 211.
4. J.E. Fischer, J. Heiney, J. Phys. Chem. Solids 54 (1993) 1725.
5. A.B. Harris, Physica A 205 (1994) 154.
6. W. Krätschmer, Synth. Met. 70 (1995) 1309.
7. P.R. Surján, L. Udvardi, K. Németh, Synth. Met. 77 (1996) 107.
8. R.J.O.M. Hoofman, G.P. Vanderlaan, M.P. Dehaas, Synth. Met. 86 (1997) 2355.
9. G.P. Zhang, X. Sun, T.F. George, J. Chem. Phys. 106 (1997) 6398.
10. J. Hernandez-Rojas, J. Breton, J.M.G. Llorente, J. Phys. Chem. Solids 58 (1997) 1689.
11. J. Hernandez-Rojas, A. Ruiz, J. Breton, Int. J. Quant. Chem. 65 (1997) 655.
12. K. Saito, T. Wakamatsu, H. Yokoyama, Thin Solid Films 285 (1996) 481.
13. Y. Yoshida, N. Tanigaki, K. Yase, Thin Solid Films 282 (1996) 80.
14. V.D. Natsik, S.V, Lubenets, L.S. Fomenko, Phys. Status Solid A 157 (1996) 303.
15. Y. Takahashi, Y. Takada, S. Kotake, J. Jpn. I. Met. 60 (1996) 700.
16. G.C. Pandey, A.C. Boccara, D. Fournier, Fullerene Sci. Technol. 5 (1997) 1067.
17. K. Ohno, Y. Maruyama, M. Takahashi, Surf. Ver. Lett. 3 (1996) 735.
18. G.E. Scuseria, Science 271 (1996) 942.
19. H. Guerin, J. Phys.: Condens. Matter 10 (1998) L527.
20. H. Guerin, J. Chim. Phys. 95 (1998) 561.
21. A.J.C. Varandas, Asian J. Spectrosc. 3 (1999) 79.
22. M.J.S. Dewar, M.L. Mckee, J. Am. Chem. Soc. 99 (1977) 5231.
23. S. Huzinaga, J. Andzelm, M. Klobukowski, E. RadzioAndzelm, Y. Sakai, H. Tatewaki, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam, 1984.
24. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G,E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J,C, Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Baone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Peterson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Makick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanox, G. Liu, A. Kiashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W Wong, J.L. Andres, M. Head-Gordon, E.S. Repogle, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.