The structure and stability of Si60 and Ge60 cages: A computational study

Journal of Computational Chemistry

Volumn 24, Issue 8, 2003, Pages 948-953

  Chen, Zhongfang ^a,b   Jiao, Haijun ^c,d   Seifert, Gotthard ^e   Horn, Anselm H C ^a   Yu, Dengke ^f   Clark, Tim ^a   Thiel, Walter ^g   Schleyer, Paul Von Ragué ^a,b  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b UNIVERSITY OF GEORGIA   (United States)

^c SHANXI NORMAL UNIVERSITY   (China)

^d UNIVERSITY OF ROSTOCK   (Germany)

^e DRESDEN UNIVERSITY OF TECHNOLOGY   (Germany)

^f FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^g MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

DFT; DFTB; Ge60; Inorganic fullerenes; Si60

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; FULLERENES; GERMANIUM; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

INORGANIC FULLERENES;

SILICON;

EID: 0038369148     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10266     Document Type: Article

References (61)

1. (a) Nagase, S. Polyhedron 1991, 10, 1299;
2. (b) Nagase, S.; Kobayashi, K. Chem Phys Lett. 1991, 187, 291;
3. (c) Piqueras, M. C.; Crespo, R.; Orti, E.; Tomas, F. Chem Phys Lett 1993, 213, 509;
4. (d) Nagase, S. Pure Appl Chem 1993, 65, 675;
5. (e) Piqueras, M. C.; Crespo, R.; Orti, E.; Tomas, F. Synth Met 1993, 61, 155;
6. (f) Piqueras, M. C.; Crespo, R.; Orti, E.; Tomas, F. Chem Phys Lett 1993, 213, 509;
7. (g) Slanina, Z.; Lee, S. L. Fullerene Sci Technol 1994, 2, 459;
8. (h) Zdetsis, A. D. NATO ASI Ser, Ser B 1996, 355, 455;
9. (i) Crespo, R.; Piqueras, M. C.; Tomas, F. Synth Met 1996, 77, 13;
10. (j) Turker, L. Polycyclic Aromat Compd 1999, 13, 119;
11. (k) Leszczynski, J.; Yanov, I. J Phys Chem A 1999, 103, 396;
12. (l) Gong, X. G.; Zheng, Q. Q. Phys Rev B 1995, 52, 4756.
13. (a) de Proft, F.; Van Alsenoy, C.; Geerlings, P. J Phys Chem 1996, 100, 7440;
14. (b) Turker, L. ACH - Models Chem 2000, 137, 511;
15. (c) Turker, L. J Mol Struct (Theochem) 2001, 548, 185;
16. (d) Turker, L. J Mol Struct (Theochem) 2001, 546, 45
17. (a) Osawa, S.; Harada, M.; Osawa, E.; Kiran, B.; Jemmis, E. D. Fullerene Sci Technol 1995, 3, 25;
18. (b) Jemmis, E. D.; Leszczynski, J.; Osawa, E. Fullerene Sci Technol 1998, 6, 271.
19. (a) Kobayashi, K.; Nagase, S. Bull Chem Soc Jpn 1993, 66, 3334;
20. (b) Nagase, S.; Kobayashi, K. Fullerene Sci Technol 1993, 1, 299;
21. (c) Slanina, Z.; Lee, S. L.; Kobayashi, K.; Nagase, S. J Mol Struct (Theochem) 1994, 118, 175.
22. (a) Khan, F. S.; Broughton, J. Q Phys Rev B 1991, 43, 11754;
23. (b) Menon, M.; Subbaswamy, K. R. Chem Phys Lett 1994, 219, 219;
24. (c) Li, B. X.; Jiang, M.; Cao, P. L. J Phys Condens Matter 1999, 11, 8517;
25. (d) Li, B. X.; Cao, P. L.; Que, D. L. Phys Rev B 2000, 61, 1685;
26. (e) Song, J.; Ulloa, S. E.; Drabold, D. A. Phys Rev B 1996, 53, 8042;
27. (f) Yu, D. K.; Zhang, R. Q.; Lee, S. T. Phys Rev B 2002, 65, 245417.
28. Jarrold, M. F.; Ijiri Y.; Ray, U. J Chem Phys 1991, 94, 3607.
29. Hirsch, A.; Li, Q.; Wudl, F. Angew Chem Int Ed Engl 1991, 30, 1309.
30. Jelski, D. A.; Wu, Z. C.; George, T. F. J Cluster Sci 1990, 1, 143.
31. Becke, A. D. J Chem Phys 1993, 98, 5648.
32. Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
33. (a) Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v. E. J Am Chem Soc 1996, 118, 6317;
34. (b) Nyulaszi, L.; Schleyer, P. v. R. J Am Chem Soc 1999, 121, 6872;
35. (c) Cyrañski, M. K.; Krygowski, T. M.; Katritzky, A. R.; Schleyer, P. v. R. J Org Chem 2002, 67, 1333;
36. (d) Patchkovskii, S.; Thiel, W. J Mol Mod 2000, 6, 67;
37. (e) Schleyer, P. v. R.; Manoharan, M.; Wang, Z. X.; Kiran, B.; Jiao, H.; Puchta, R.; Hommes, N. J. R. v. E. Org Lett 2001, 3, 2465.
38. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; 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.; Oehterski, 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.; 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. 11.1; Gaussian, Inc.: Pittsburgh, PA, 2001.
39. (a) For review, see Frauenheim, Th.; Seifert, G.; Elstner, M.; Hajnal, Z.; Jungnickel, G.; Porezag, D.; Suhai, S.; Scholz, R. Phys Stat Sol (b) 2000, 217, 41; Goringe, C. M.; Bowler, D. R.; Hernández, E. Rep Prog Phys 1997, 60, 1447;
40. (a) For review, see Frauenheim, Th.; Seifert, G.; Elstner, M.; Hajnal, Z.; Jungnickel, G.; Porezag, D.; Suhai, S.; Scholz, R. Phys Stat Sol (b) 2000, 217, 41; Goringe, C. M.; Bowler, D. R.; Hernández, E. Rep Prog Phys 1997, 60, 1447;
41. (b) Porezag, D.; Frauenheim, Th.; Köhler, Th.; Seifert, G.; Kaschner, R. Phys Rev B 1995, 51, 12947;
42. (c) Frauenheim, Th.; Weich, F.; Köhler, Th.; Uhlmann, S.; Porezag, D.; Seifert, G. Phys Rev B 1995, 52, 11492;
43. (d) Seifert, G.; Porezag, D.; Frauenheim, Th. Int J Quantum Chem 1996, 58, 185;
44. (e) Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, Th.; Suhai, S.; Seifert, G. Phys Rev B 1998, 58, 7260.
45. Karni, M.; Apeloig, Y.; Kapp, J.; Schleyer, P. v. R. In The chemistry of Organic Silicon Compounds; Rappoport, Z.; Apeloig, Y., Eds.; John Wiley & Sons: New York, 2001; vol 3, pp 1-163.
46. (a) Li, B. X.; Cao, P. L. J Phys Condensed Matter 2001, 13, 10865;
47. (b) Li, B. X.; Cao, P. L.; Zhou, X. Y. Phys Lett A 2001, 288, 41.
48. (a) Raghavachari, K.; Rohlfing, C. M. J Chem Phys 1991, 94, 3670;
49. (b) Andreoni, W.; Pasture, G. Phys Rev B 1990, 41, 10243.
50. (a) Dixon, D. A.; Qole, J. L. Chem Phys Lett 1992, 188, 560;
51. (b) Dai, D.; Balasubramanian, K. J Chem Phys 1992, 96, 8345;
52. (c) Pacchioni, G.; Koutecky, J. J Chem Phys 1986, 84, 3301;
53. (d) Andzelm, J.; Russo, N.; Salahub, D. R. J Chem Phys 1987, 87, 6562.
54. (a) Alfoid, J. M.; Laaksonen, R. T.; Smalley, R. E. J Chem Phys 1991, 94, 2618;
55. (b) Zhang, Q. L.; Liu, Y.; Curl, R. F.; Tittel, F. K.; Smalley, R. E. J Chem Phys 1988, 88, 1670.
56. NBO Version 3.1, Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold. F.
57. Schleyer, P. v. R.; Jiao, H.; Hommes, N. J. R. v. E.; Malkin, V. G.; Malkina, O. J Am Chem Soc 1997, 119, 2669.
58. Bühl, M.; Hirsch, A. Chem Rev 2001, 101, 1153.
59. Saunders, M.; Jimenez-Vazquez, H. A.; Cross, R. J.; Mroczkowski, S.; Freedberg, D. I.; Anet, F. A. L. Nature 1994, 367, 256.
60. Chen, Z.; Cioslowski, J.; Rao, N.; Moncrieff, D.; Bühl, M.; Hirsch, A.; Thiel, W. Theo Chem Acc 2001, 106, 364.
61. Wang, C. Z.; Xu, C. H.; Chan, C. T.; Ho, K. M. J Phys Chem 1992, 96, 3563.