Boron-nitrogen (BN) substitution of fullerenes: C60 to C12B24N24 CBN ball

Journal of Physical Chemistry A

Volumn 106, Issue 12, 2002, Pages 2970-2978

  Pattanayak, Jayasree ^a   Kar, Tapas ^a   Scheiner, Steve ^a  

^a UTAH STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS;

BORON COMPOUNDS; ISOMERS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

FULLERENES;

EID: 0037187977     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013904v     Document Type: Article

References (64)

1. Bochvar, D.A.; Gal'pern, E.G. Proc. Acad. Sci. USSR 1973, 209, 239.
2. Kroto, H.W.; Health, J.R.; O'Brien, S.C.; Curl, R.F.; Smalley, R.E. Nature 1985, 318, 162-165.
3. Dresselhaus, M.S.; Dresselhaus, G.; Eklunf, P.C. Science of Fullerenes and Carbon Nanotubes; Academic Press: New York, 1996.
4. Kuzmany, H., Fink, J.; Mehring, M.; Roth, S. Fullerenes and Fullerene Nanostructures; World Scientific: Singapore, 1996.
5. Cioslowski, J. Electronic Structure Calculations on Fullerenes and Their Derivatives; Oxford University Press: New York, 1995.
6. Hirsch, A. Fullerenes and Related Structures; Springer: Berlin, 1999; Vol. 199, p 246.
7. Meller, A. Gmelin Handbook of Inorganic Chemistry, Boron Compounds; Springer-Verlag: Berlin, 1983; Vol. 1, 2nd Supplement.
8. Meller, A. Gmelin Handbook of Inorganic Chemistry, Boron Compounds; Springer-Verlag: Berlin, 1988; Vol. 3, 3rd Supplement.
9. Meller, A. Gmelin Handbook of Inorganic Chemistry, Boron Compounds; Springer-Verlag: Berlin, 1991; Vol. 3a, 4th Supplement.
10. Paine, R.T.; Narula, C.K. Chem. Rev. 1990, 90, 73-91.
11. Liu, A.Y.; Wentzcovitch, M.; Cohen, M.L. Phys. Rev. B 1989, 39, 1760-1765.
12. Rubio, A.; Corkill, J.L.; Cohen, M.L. Phys. Rev. B 1994, 49, 5081-5084.
13. Watanabe, M.O.; Itoh, S.; Mizushima, K.; Sasaki, T. J. Appl. Phys. 1995, 78, 2880-2882.
14. Watanabe, M.O.; Sasaki, T.; Itoh, S.; Mizushima, K. Thin Solid Films 1996, 282, 334-336.
15. Watanabe, M.O.; Itoh, S.; Mizushima, K.; Sasaki, T. Appl. Phys. Lett. 1996, 68, 2962-2964.
16. Watanabe, M.O.; Itoh, S.; Sasaki, T.; Mizushima, K. Phys. Rev. lett. 1996, 77, 187-189.
17. Guo, T.; Jin, C.; Smalley, R.E. J. Phys. Chem. 1991, 95, 4948-4950.
18. Miyamoto, Y.; Hamada, N.; Oshiyama, A.; Saito, S. Phys. Rev. B 1992, 46, 1749.
19. Pradeep, T.; Vijayakrishna, V.; Santra, A.K.; Rao, C.N.R. J. Phys. Chem. 1991, 95, 1991.
20. Piechota, J.; Byszewski, P.; Jablonski, R.; Antonova, K. Fullerene Sci. Technol. 1996, 4, 491-507.
21. Chen, Z.; Zhao, X.; Tang, A. J. Phys. Chem. A 1999, 103, 10961-10968.
22. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K.; Ozawa, K. Chem. Phys. Lett. 1992, 198, 95. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K. Fullerene Sci. Technol. 1993, 1, 319. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K. Phys. Rev. B 1993, 48, 4850.
23. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K.; Ozawa, K. Chem. Phys. Lett. 1992, 198, 95. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K. Fullerene Sci. Technol. 1993, 1, 319. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K. Phys. Rev. B 1993, 48, 4850.
24. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K.; Ozawa, K. Chem. Phys. Lett. 1992, 198, 95. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K. Fullerene Sci. Technol. 1993, 1, 319. Kurita, N.; Koboyyashi, N.; Kumabora, H.; Tago, K. Phys. Rev. B 1993, 48, 4850.
25. Wang, S.H.; Chen, F.; Fann, Y.C.; Kashani, M.; Malaty, M.; Jansen, S.A. J. Phys. Chem. 1995, 99, 6801.
26. Chen, Z.; Reuther, U.; Hirsch, A.; Thiel, W. J. Phys. Chem. A 2001, 105, 8105-8110.
27. Bowser, J.R.; Jelski, D.A.; George, T.F. Inorg. Chem. 1992, 31, 154-156.
28. Jensen, F.; Toftlund, H. Chem. Phys. Lett. 1993, 201, 89-96.
29. Jensen, H.; Sorensen, G. Surf. Coat. Technol. 1996, 84, 524-527.
30. Silaghi-Dumitrescu, I.; Haiduc, I.; Sowerby, D.B. Inorg. Chem. 1993, 32, 3755-3758.
31. Silaghi-Dumitrescu, I.; Lara-Ochoa, F.; Bishof, P.; Haiduc, I. J. Mol. Struct. (THEOCHEM) 1996, 367, 47-54.
32. Brado, R.D.; T., S.C.; Jones, W.H. Inorg. Chem. 1994, 31, 154.
33. Kabayashi, K.; Kurita, N. Phys. Rev. Lett. 1993, 70, 3542.
34. Gao, Y.D.; Herndon, W.C. J. Am. Chem. Soc. 1993, 115, 8459.
35. Placa, S.J.L.; Roland, P.A.; Wynne, J.J. Chem. Phys. Lett. 1992, 190, 163.
36. Zhu, H.-Y.; Klein, D.J.; Seitz, W.A.; March, N.H. Inorg. Chem. 1995, 34, 1377-1383.
37. Xia, X.; Jelski, D.A.; Bowser, J.R.; George, T.F. J. Am. Chem. Soc. 1992, 114, 6493-6496.
38. Esfarjani, K.; Ohno, K.; Kawazoe, Y. Phys. Rev. B 1994, 50, 17830-17836.
39. Chen, Z.; Ma, K.; Chen, L.; Zhao, H.; Pan, Y.; X., Z.; Tang, A.; Feng, J. J. Mol. Struct. (THEOCHEM) 1998, 452, 219-225.
40. Chen, Z.; Ma, K.; Zhao, H.; Pan, Y.; Zhao, X.; Tang, A., Feng, J. J. Mol. Struct. (THEOCHEM) 1999, 466, 127-135.
41. Chen, Z.; Ma, K.; Pan, Y.; Zhao, X.; Tang, A. J. Mol. Struct. (THEOCHEM) 1999, 490, 61-68.
42. Pattanayak, J.; Kar, T.; Scheiner, S. J. Phys. Chem. A 2001, 105, 8376-8384.
43. Menon, M.; Srivastava, D. Phys. Rev. Lett. 1997, 79, 5086-5089.
44. Hexagons containing three BN units are termed as saturated or fully filled. Otherwise, they are identified as partially filled or unsaturated. See ref 40 for details.
45. Golberg, D.; Bando, Y.; Stephan, O.; Bourgeois, L.; Kurashima, K.; Sasaki, T.; Sato, T.; Goringe, C. Jpn. Soc. Electron Microsc. 1999, 48, 701-709.
46. Golberg, D.; Bando, Y.; Stephan, O.; Kurashima, K.; Sasaki, T.; Sato, T.; Goringe, C. New Fullerenes in the C-B-N System Formed through Electron Irradiation Induced Solid State Phase Transformation; In Solid State Phase Transformations; Koiwa, M., Otsuka, K., Miyazaki, T., Ed.; The Japan Institute of Metals: Sendai, Japan, 1999; pp 1301-1304.
47. Han, W.Q.; Bando, Y.; Kurashima, K.; Sato, T. Appl. Phys. Lett. 1998, 73, 3085-3087.
48. Han, W.Q.; Bando, Y.; Kurashima, K.; Sato, T. Chem. Phys. Lett. 1999, 299, 368-373.
49. Golberg, D.; Bando, Y.; Han, W.; Kurashima, K.; Sato, T. Chem. Phys. Lett. 1999, 308, 337-342.
50. Sannigrahi, A.B. Adv. Quantum Chem. 1991, 23, 301-351.
51. Sannigrahi, A.B.; Kar, T. Chem. Phys. Lett. 1990, 173, 569-572.
52. Kar, T.; Marcos, E.S. Chem. Phys. Lett. 1992, 192, 14-20.
53. Kar, T. J. Mol. Struct. (THEOCHEM) 1993, 283, 313-315.
54. Boys, S.F. Quantum Theory of Atoms, Molecules and the Solid State; Academic Press: New York, 1966.
55. Kar, T.; Jug, K. Chem. Phys. Lett. 1996, 256, 201-206.
56. Kar, T.; Jug, K. Int. J. Quantum Chem. 1995, 53, 407.
57. Stowasser, R.; Hoffmann, R. J. Am. Chem. Soc. 1999, 121, 3414.
58. Yang, W. Mortier, W.J. J. Am. Chem. Soc. 1986, 108, 5708.
59. Hoffmann, R. J. Mol. Struct. (THEOCHEM) 1998, 424, 1.
60. Kar, T.; Angyan, J.G.; Sannigrahi, A.B. J. Phys. Chem. 2000, 104, 9953-9963.
61. Frisch, M.J.; Trucks, H.B.; Schlegel, G.W.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
62. Kar, T.; Cuma, M.; Scheiner, S. J. Phys. Chem. A 1998, 102, 10134-10141.
63. Kar, T.; Cuma, M.; Scheiner, S. J. Mol. Struct. (THEOCHEM) 2000, 556, 275-281.
64. Kobayashi, K.; Kurita, N. Phys. Rev. Lett. 1993, 70, 3542-3544.