An efficient approach for theoretical study on the low-energy isomers of large fullerenes C90 - C140

Journal of Chemical Physics

Volumn 122, Issue 18, 2005, Pages

  Cai, Wensheng ^a   Xu, Lei ^a   Shao, Nan ^a   Shao, Xueguang ^a   Guo, Qingxiang ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR MECHANICS; QUANTUM CHEMISTRY; REACTIVE EMPIRICAL BOND ORDER (REBO); TOPOLOGICAL STRUCTURES;

ENERGY MANAGEMENT; FULLERENES; GLOBAL OPTIMIZATION; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; POTENTIAL ENERGY; QUANTUM THEORY; TOPOLOGY;

ISOMERS;

EID: 18844435657     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1891706     Document Type: Article

References (29)

1. W. Kratschmer, L. D. Lamb, K. Fostiropoulos, and D. R. Huffman, Nature (London) 347, 354 (1990).
2. G. Y. Sun and M. Kertesz, Chem. Phys. 276, 107 (2002).
3. K. Kikuchi, N. Nakahara, T. Wakabayashi, Nature (London) 357, 142 (1992).
4. K. Kikuchi, N. Nakahara, T. Wakabayashi, Chem. Phys. Lett. 188, 177 (1992).
5. R. Taylor, G. J. Langley, A. G. Avent, T. J. S. Dennis, H. W. Kroto, and D. R. M. Walton, J. Chem. Soc., Perkin Trans. 2 1993, 1029.
6. F. H. Hennrich, R. H. Michel, A. Fischer, Angew. Chem., Int. Ed. Engl. 35, 1732 (1996).
7. R. Mitsumoto, H. Oji, I. Mori, J. Phys. IV 7, 525 (1997).
8. F. Diederich, R. Ettl, Y. Rubin, Science 252, 548 (1991).
9. J. Crassous, J. Rivera, N. S. Fender, L. H. Shu, L. Echegoyen, C. Thilgen, A. Herrmann, and F. Diederich, Angew. Chem., Int. Ed. 38, 1613 (1999).
10. T. J. S. Dennis, T. Kai, K. Asato, J. Phys. Chem. A 103, 8747 (1999).
11. W. S. Cai, N. Shao, X. G. Shao, and Z. X. Pan, J. Mol. Struct.: THEOCHEM 678, 113 (2004).
12. B. L. Zhang, C. Z. Wang, K. M. Ho, C. H. Xu, and C. T. Chan, J. Chem. Phys. 97, 5007 (1992).
13. B. L. Zhang, C. Z. Wang, K. M. Ho, C. H. Xu, and C. T. Chan, J. Chem. Phys. 98, 3095 (1993).
14. Z. Slanina, X. Zhao, S. L. Lee, and E. Osawa, Chem. Phys. 219, 193 (1997).
15. Z. Slanina, X. Zhao, P. Deota, and E. Osawa, J. Mol. Model. 6, 312 (2000).
16. X. Zhao, Z. Slanina, H. Goto, and E. Osawa, J. Chem. Phys. 118, 10534 (2003).
17. X. Zhao, Z. Slanina, and H. Goto, J. Phys. Chem. A 108, 4479 (2004).
18. X. Zhao and Z. Slanina, J. Mol. Struct.: THEOCHEM 636, 195 (2003).
19. X. Zhao, H. Goto, and Z. Slanina, Chem. Phys. 306, 93 (2004).
20. Y. Achiba, P. W. Fowler, D. Mitchell, and F. Zerbetto, J. Phys. Chem. A 102, 6835 (1998).
21. P. W. Fowler, T. Heine, and F. Zerbetto, J. Phys. Chem. A 104, 9625 (2000).
22. G. Brinkmann and A. W. M. Dress, Adv. Appl. Math. 21, 473 (1998).
23. H. W. Kroto, Nature (London) 329, 529 (1987).
24. E. Albertazzi, C. Domene, P. W. Fowler, T. Heine, G. Seifert, C. Van Alsenoy, and F. Zerbetto, Phys. Chem. Chem. Phys. 1, 2913 (1999).
25. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes (Clarendon, Oxford, 1995).
26. K. Raghavachari, Chem. Phys. Lett. 190, 397 (1992).
27. D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, J. Phys.: Condens. Matter 14, 783 (2002).
28. D. C. Liu, J. Nocedal, Math. Program. 45, 503 (1989).
29. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A.7., Gaussian, Inc., Pittsburgh, PA, 1998.