Structures, stabilities, and electronic and optical properties of C 52 fullerene, ions, and metallofullerenes

Journal of Chemical Physics

Volumn 126, Issue 7, 2007, Pages

  Chen, De Li ^a   Tian, Wei Quan ^a   Feng, Ji Kang ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; ENTROPY; ION SOURCES; ISOMERS; OPTICAL PROPERTIES;

ADJACENT PENTAGONS; HYPERPOLARIZABILITIES; METALLOFULLERENES;

FULLERENES;

EID: 33847189184     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2646979     Document Type: Article

References (35)

1. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
2. W. Krätschmer, L. D. Lamb, K. Fostiropoulos, and D. R. Huffman, Nature (London) 347, 354 (1990).
3. J. Shinar, Z. V. Vardeny, and Z. H. Kafafi, Optical and Electronic Properties of Fullerenes and Fullerene-Based Materials (Dekker, New York, 2000).
4. P. C. Eklund and A. M. Rao, Fullerene Polymers and Fullerene Polymer Composites (Springer-Verlag, Berlin, 1999).
5. F. Diederich, R. Ettl, Y. Rubin, Science 252, 548 (1990).
6. H. W. Kroto, Nature (London) 329, 529 (1987).
7. S. Y. Xie, F. Gao, X. Lu, R. B. Huang, C. R. Wang, X. Zhang, M. L. Liu, S. L. Deng, and L. S. Zheng, Science 304, 699 (2004).
8. P. A. Troshin, A. G. Avent, A. D. Darwish, N. Martsinovich, A. K. Abdul-Sada, J. M. Street, and R. Taylor, Science 309, 278 (2005).
9. X. Lu and Z. Chen, Chem. Rev. (Washington, D.C.) 105, 3643 (2005).
10. J. Cioslowski, Electronic Srtucture Calculations on Fullerenes and Their Derivatives (Oxford University Press, New York, 1995).
11. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes (Clarendon, Oxford, 1995).
12. S. Díaz-Tendero, M. Alcamí, and F. Martín, J. Chem. Phys. 119, 5545 (2003).
13. S. Díaz-Tendero, F. Martín, and M. Alcamí, ChemPhysChem 6, 92 (2005).
14. W. Q. Tian, J.-K. Feng, Y. A. Wang, and Y. Aoki, J. Chem. Phys. 125, 094105 (2006).
15. G. Brinkmann and A. W. M. Dress, J. Algorithms 23, 345 (1997). For a completely new version of CaGe, see http://www.mathematik.uni-bielefeld.de/~CaGe
16. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
17. A. D. Boese and N. C. Handy, J. Chem. Phys. 114, 5497 (2001).
18. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
19. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
20. Z. Slanina, Int. Rev. Phys. Chem. 6, 251 (1987).
21. F. L. Gu, Z. Chen, H. Jiao, W. Q. Tian, Y. Aoki, W. Thiel, and P. v. R. Schleyer, Phys. Chem. Chem. Phys. 6, 4566 (2004).
22. J. K. Feng, A. M. Ren, W. Q. Tian, M. F. Ge, Z. R. Li, C. C. Sun, X. H. Zheng, and M. C. Zener, Int. J. Quantum Chem. 76, 23 (2000).
23. Y. Tajima and K. Takeuchi, J. Org. Chem. 267, 1696 (2002).
24. J. Ridley and M. C. Zerner, Theor. Chim. Acta 111, 32 (1973).
25. B. J. Orr and T. F. Ward, Mol. Phys. 513, 20 (1971).
26. J. Li, J. K. Feng, and J. Sun, Chem. Phys. Lett. 203, 560 (1993).
27. C. H. Choi, M. Kertesz, and L. Mihaly, J. Phys. Chem. A 104, 102 (2000).
28. X. Zhao, J. Phys. Chem. B 109, 5267 (2005).
29. E. E. B. Campbell, P. W. Fowler, D. Mitchell, and F. Zerbetto, Chem. Phys. Lett. 250, 544 (1996).
30. X. Lu, Z. Chen, W. Thiel, P. v. R. Schleyer, R. Huang, and L. Zhen, J. Am. Chem. Soc. 126, 14871 (2004).
31. Z. Chen and R. B. King, Chem. Rev. (Washington, D.C.) 105, 3613 (2005).
32. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 318, 162 (1985).
33. S. Guha and K. Nakamoto, Coord. Chem. Rev. 249, 1111 (2005).
34. J. E. Carpenter and F. Weinhold, J. Mol. Struct.: THEOCHEM 169, 41 (1988).
35. A. E. Feed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).