Odd electrons and covalent bonding in fullerenes

International Journal of Quantum Chemistry

Volumn 100, Issue 4 SPEC. ISS., 2004, Pages 375-387

  Sheka, Elena F ^a  

^a PEOPLES FRIENDSHIP UNIVERSITY OF RUSSIA   (Russian Federation)

Author keywords

Covalent bonding; Fullerenes X60 (X=C, Si); Odd electrons; Polyradicals; Quantum chemistry

Indexed keywords

BONDING; ELECTRONIC STRUCTURE; FUNCTIONS; ION EXCHANGE; MOLECULAR STRUCTURE; QUANTUM THEORY; SILICON; THERMAL EFFECTS;

COVALENT BONDING; ODD ELECTRONS; POLYRADICALS; QUANTUM CHEMISTRY;

FULLERENES;

EID: 7544250450     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20015     Document Type: Conference Paper

References (54)

1. Chang, A. H. H.; Ermler, W. C.; Pitzer, R. M. J Phys Chem 1998, 95, 9288.
2. Weaver, J. H. Acc Chem Res 1992, 25, 143.
3. Okotrub, A. V.; Bulusheva, L. G. Fullerene Sci Technol 1998, 6, 405.
4. Lee, B. X.; Cao, P. L.; Que, D. L. Phys Rev 2000, 61B, 1685.
5. Nagase, S. Pure Appl Chem 1993, 65, 675.
6. Slanina, Z.; Lee, S. L. Fullerene Sci Technol 1994, 2, 459.
7. Lee, B. X.; Jiang, M.; Cao, P. L. J Phys Condens Marter 1999, 11, 8517.
8. Sheka, E. F.; Nikitina, E. A.; Zayets, V. A.; Ginzburg, I. Ya. JETP Lett 2001, 71, 177.
9. Sheka, E. F.; Nikitina, E. A. Doklady RAN 2001, 378, 1.
10. Sheka, E. F.; Nikitina, E. A.; Zayets, V. A.; Ginzburg, I. Ya. Int J Quant Chem 2002, 88, 441.
11. Kroto, H. W.; Heath, J. R.; O'Brien, S. C.; Curl, R. F.; Smalley, R. E. Nature 1985, 318, 162.
12. Fowler, P. W.; Ceulemans, A. J Phys Chem 1995, 99, 508.
13. Herzberg, G. Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules, 2nd ed.; Van Nostrand: Princeton, NJ, 1950, p 353.
14. Gubanov, V. A.; Likhtenstein, A. I.; Postnikov, A. V. Magnetism and Chemical Bonding in Crystals [in Russian]; Nauka: Moscow, 1985.
15. Hay, J. M.; Thomson, R. H. Organic Chemistry of Stable Free Radicals; Academic Press: New York, 1955.
16. Huffman, R.; Imamura, A.; Hehre, W. J. J Am Chem Soc 1968, 90, 1499.
17. Hoffman, R. Chem Commun 1969, 240.
18. Hoffman, R. Ace Chem Res 1971, 4, 1.
19. Salem, L.; Rowland, C. Angew Chem Int Ed 1972, 11, 92.
20. Hoffman, R. J Chem Phys 1963, 39, 1397.
21. Hoffman, R. J Chem Phys 1964, 40, 2474, 2480, 2745.
22. Harrison, J. W. In Kirsme, W., ed.; Carbene Chemistry, 2nd ed., Academic Press: New York, 1971; p 159.
23. Bills, D. E.; Freeman, A. J. J Appl Phys 1968, 39, 424.
24. Hay, P. J.; Thibeault, J. C.; Huffman, R. J Am Chem Soc 1975, 97, 4884.
25. Misurkin, I. A.; Ovchinnikov, A. A. Uspekhi Khimii 1975, 44, 393.
26. Pople, J.; Nesbet, R. J Chem Phys 1954, 22, 571.
27. Löwdin, P. O. Phys Rev 1955, 97, 1509, 1513.
28. Paunz, R. Alternant Molecular Orbital Method; Philadelphia: 1967.
29. Noodleman, L. J Chem Phys 1981, 74, 5737.
30. Heizenberg, W. Z Phys 1928, 325.
31. Benard, M. J Chem Phys 1995, 71, 2546.
32. Mattheis, L. F. Phys Rev 1961, 123, 1219.
33. Zayets, V. A. CLUSTER-Z1: Quantum-Chemical Software for Calculations in the s,p-Basis: Institute of Surface Chemistry, National Academy of Science of Ukraine: Kiev, 1990.
34. Dewar, M. J. S.; Zoebisch, E. G.; Healey, E. F.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902.
35. Zhogolev, D. A.; Volkov, V. B. Methods, Algorithms and Programs for Quantum-Chemical Calculations of Molecules [in Russian]; Naukova Dumka: Kiev, 1976.
36. Ginzberg, A. P. J Am Chem Soc 1980, 102, 111.
37. Norman, J. G.; Ryan, P. B.; Noodleman, L. J Am Chem Soc 1980, 102, 4279.
38. Brief Chemical Encyclopedia [in Russian]; Soviet Enziklopedia: Moscow, 1963; p 799.
39. Bulychev, B. M.; Udod, I. A. Russian Chem J 1995, 39, 9.
40. Alekseev, N. I.; Dyuzhev, G. A. Zhurn Tekhn Fiz (Techn Phys) 2001, 46, 573, 577.
41. Tomilin, F. N.; Avramov, P. V.; Varganov, S. A.; Kuzubov, A. A.; Ovchinnikov, S. G. Fizika Tverdogo Tela (Solid State Phys) 2001, 43, 973.
42. Khavryutchenko, V.; Sheka, E.; Aono, M.; Huang, D.-H. Phys Low-Dim Struct 1998, 3/4, 81.
43. Semenov, S. G. In Evolution of the Valence Doctrine [in Russian]; Khimia: Moscow, 1977; p 148.
44. Wiberg, K. B. Tetrahedron 1968, 24, 1083.
45. Gaspar, P.; Herold, B. J. In Carbene Chemistry, 2nd ed.; Kirsme, W., Ed. ; Academic Press: New York, 1971; p 504.
46. Haddon, R. C.; Scheemeyer, L. F.; Waszczak, J. V.; Glarum, S. H.; Tycko, R.; Dabbah, G.; Kortan, A. R.; Muller, A. J.; Mujsce, A. M.; Rosseinsky, M. J.; Zahurak, S. M.; Makhija, A. V.; Thiel, F. A.; Raghavachari, K.; Cockayne, E.; Elser, V. Nature 1991, 350, 46.
47. Luo, W. L.; Wang, H.; Ruoff, R. C.; Cioslowski, J.; Phelps, S. Phys Rev Lett 1994, 73, 186.
48. Makarova, T. L.; Sundqvist, B.; Esquinazi, P.; Höhne, R.; Kopelevich, Y.; Scharff, P.; Davydov, V. A.; Kashevarova, L. S.; Rakhmanina, A. V. Nature 2001, 413, 716.
49. Allemand, P.-M.; Khemani, K. C.; Koch, A.; Wudl, P.; Holczer, K.; Donovan, S.; Grüner, G.; Thompson, J. D. Science 1991, 253, 301.
50. Sheka, E. F. 6th Session of the V. A. Fock School on Quantum and Computational Chemistry; Novgorod University: Novgorod, 2003; p 149.
51. Brodbeck, R.; Andrae, D. 6th Session of the V. A. Fock School on Quantum and Computational Chemistry; Novgorod University: Novgorod, 2003; p 88.
52. Volkova, N. N.; Sumannen, E. V. 13th Symposium on Modern Physical Chemistry, Institute of Chemical Physics Problems of RAS; Tuapse: Russia, 2001; p 122.
53. Kotelnikova, R. A.; Bogdanov, G. N.; Romanova, V. S.; Parnes, Z. N. Mol Mat 1998, 11, 111.
54. Sheka, E. F.; Nikitina, E. A.; Zayats, V. A. Surface Sci 2003, 754, 532-535.