Non-rigid treatment of interactions between C60 molecules

Fullerene Science and Technology

Volumn 4, Issue 3, 1996, Pages 329-346

  Osawa, Shuichi ^a,b   Osawa, Eiji ^a  

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^b INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; ELECTRONIC STRUCTURE; GRAPHITE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; VAN DER WAALS FORCES;

AVERAGE EQUILIBRIUM DISTANCE; BIMOLECULAR CLUSTER; CIRCUMCORONENE;

FULLERENES;

EID: 0030141707     PISSN: 1064122X     EISSN: None     Source Type: Journal    
DOI: 10.1080/10641229608001554     Document Type: Article

References (58)

1. (a) Hirsch, A. The Chemistry of the Fullerenes, Georg Thieme Verlag: Stuttgart, 1994.
2. (b) Kuzmany, H.; Fink, J.; Mehring, M.; Roth, S. (Eds.) Progress in Fullerene Research, World Scientific: Singapore, 1994.
3. (c) Kadish, K. M.; Ruoff, R. S. (Eds), Fullerenes, Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, Proceedings Volume 94-24, Electrochemical Society: 1994.
4. (d) Braun, T. in Encyclopedia of Analytical Science, Academic Press: New York, 1995.
5. (a) Fischer, J. E.; Heiney, P. A.; Smith, A. B. III, Acc. Chem. Res. 1992, 25, 3.
6. (b) Lalla, N. P.; Srivastava, O. N. Ind. J. Chem. 1992, 31, F79-F91.
7. (c) Wang, S.; Buseck, P. R. Chem. Phys. Lett. 1991, 182, 1.
8. (d) Li, Z. G.; Fagan, P. J. Chem. Phys. Lett. 1992, 194, 461.
9. Rao, C. N. R.; Gopaladrichnan, J. New Directions in Solid State Chemistry, Cambridge University Press: Cambridge, 1986, p. 435.
10. 2/dyne) and diamond (0.18): Fischer, J. E.; Heiney, P. A.; McGhie, A. R.; Romanow, W. J.; Denenstein, A. M.; McCauley, J. P. Jr.; Smith, A. B. III, Science 1991, 252, 1288.
11. Girifalco, L. A. J. Chem. Phys. 1992, 96, 858.
12. David, W. I. F.; Ibberson, R. M.; Matthewman, J. C.; Prassides, K.; Dennis, T. J. S.; Hare, J. P.; Kroto, H. W.; Taylor, R.; Walton, D. R. M. Nature 1991, 353, 147.
13. Prassides, K.; Kroto, H. W.; Taylor, R.; Walton, D. R. M.; David, W. I. F.; Tomkinson, J.; Haddon, R. C.; Rosseinsky, M. J.; Murphy, D. W. Carbon 1992, 30, 1277.
14. Ruoff, R. S.; Tersoff, J.; Lorents, D. C.; Subramoney, S.; Chan, B. Nature 1993, 364, 514.
15. (a) Brabec, C. J.; Maiti, A.; Bernholc, J. Chem. Phys. Lett. 1994, 219, 473, 478.
16. (b) Breton, J.; Gonzalez-Platas, J.; Girardet, C. J. Chem. Phys. 1993, 99, 4063.
17. (c) Cheng, A.; Klein, M. L. J. Phys. Chem. 1991, 95, 6750, 9622.
18. (d) Cheng, A.; Klein, M. L.; Parrinello, M.; Sprik, M. Phil. Trans. R. Soc. Lond. A 1992, 341, 327.
19. (e) Gamba, Z. J. Chem. Phys. 1992, 97, 553.
20. (f) Guo, Y.; Karasawa, N.; Goddard, W. A. Ill, Nature 1991, 351, 464.
21. (g) Hagen, M. H. J.; Meijer, E. J.; Mooij, G. C. A. M.; Frenkel, D.; Lekkerkerker, H. N. W. Nature 1993, 365, 425.
22. (h) Lamoen, D.; Michel, K. H. J. Chem. Phys. 1994, 101, 1435.
23. (i) Procacci, P.; Cardini, G.; Salvi, P. R.; Schettino, V. Chem. Phys. Lett. 1992, 195, 347, 351.
24. (j) Song, J.; Cappelletti, R. L. Phys. Rev. B 1994, 50, 14678.
25. (k) Sprik, M.; Cheng, A.; Klein, M. L. J. Phys. Chem. 1992, 96, 2027.
26. (l) Wang, C. Z.; Xu, C. H.; Chan, C. T.; Ho, K. M. J. Phys. Chem. 1992, 96, 3563, 3565.
27. (m) Yan, J.-M.; Xu, Z.-J. J. Mol. Struct. (Theochem) 1994, 312, 179.
28. Exceptions: (a) Ruoff, R. S.; Ruoff, A. L. Appl. Phys. Lett. 1991, 59, 1553, (b) Ruoff, R. S.; Ruoff, A. L. Nature 1991, 350, 663. (c) Yoshida, M.; Osawa, E. Fullerene Sci. T echnol. 1993, 1, 55.
29. Exceptions: (a) Ruoff, R. S.; Ruoff, A. L. Appl. Phys. Lett. 1991, 59, 1553, (b) Ruoff, R. S.; Ruoff, A. L. Nature 1991, 350, 663. (c) Yoshida, M.; Osawa, E. Fullerene Sci. T echnol. 1993, 1, 55.
30. Exceptions: (a) Ruoff, R. S.; Ruoff, A. L. Appl. Phys. Lett. 1991, 59, 1553, (b) Ruoff, R. S.; Ruoff, A. L. Nature 1991, 350, 663. (c) Yoshida, M.; Osawa, E. Fullerene Sci. T echnol. 1993, 1, 55.
31. (a) Ōsawa, E.; Musso, H. Angew. Chem. Int. Ed. Engl. 1983, 22, 1.
32. (b) Osawa, E.; Musso, H. Top. Stereochem. 1983, 13, 117.
33. (c) Ōsawa, E. in The Chemistry of Alkanes and Cycloalkanes, Patai, S.; Rappoport, Z. (Eds.), John Wiley & Sons: New York, 1992, p.79.
34. (d) Ōsawa, E.; Varnali, T. in Conformational Behavior of Six-Membered Rings, Juristi, E. (Ed.), VCH Publishers Inc.: New York, 1995, Chapt. 4.
35. (e) Ōsawa, E. in Advances in Molecular Structure Research, Vol. 2, Hargittai, I.; Hargittai, M. (Eds.), JAP Press: Connecticut, in press.
36. Lipkowitz, K. B.; Peterson, M. A. J. Comput. Chem. 1993, 14, 121.
37. (a) Allinger, N. L.; Yuh, Y. H.; Lii, J. -H. J. Am. Chem. Soc. 1989, 111, 8551.
38. (b) Lii, J.-H.; Allinger, N. L. ibid. 1989, 111, 8566, 8576.
39. (c) Allinger, N. L.; Li, F.; Yan, L.; Tai, J. C. J. Comput. Chem. 1990, 11, 868. Program MM3 was obtained from QCPE through license agreements.
40. Ōsawa, S.; Ōsawa, E.; Harada, M. submitted for publication.
41. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
42. MOPAC version 6.01 by J. J. P. Stewart was obtained from the Japan Chemistry Program Exchange, c/o Japan Association for International Chemical Information, Nakai Bldg., 6-25-4 Honkomagome, Bunkyo-ku, Tokyo 113, program No. P049.
43. (a) Bakowies, D.; Thiel, W. J. Am. Chem. Soc. 1991, 113, 3704.
44. (b) Bakowies, D; Gelessus, A.; Thiel, W. Chem. Phys. Lett. 1992, 197, 324.
45. (a) Rudzinski, J. M.; Slanina, Z.; Togasi, M.; Osawa, E. Thermochim. Acta 1988, 125, 155.
46. (b) Harada, M.; Ōsawa, S.; Osawa, E.; Jemmis, E. D. Chem. Lett. 1994, 1037.
47. (c) Harada, M.; Osawa, S.; Osawa, E.; Kiran, B.; Jemmis, E. D. Fullerene Sci. Technol. 1995, 3, 225.
48. Heiney, P. A.; Fischer, J. E.; McGhie, A. R.; Romanow, W. J.; Denenstein, A. M.; McCauley, J. P. Jr.; Smith, A. B. III; Cox, D. E. Phys. Rev. Lett. 1991, 66, 2911.
49. In these two-step calculations, the total energy did not change significantly, but the atomic energy gradients leveled off.
50. 60 crystal and graphite, respectively, is caused by the inadequacy of our models.
51. 60 crystals=54.6±1.7 kcal/mol (Diogo, H. P.; da Piedade, M. E. M.; Dennis, T. J. S.; Hare, J. P.; Kroto, H. W.; Taylor, R.; Walton, D. R. M. J. Chem. Soc., Faraday Trans. 1993, 89, 3541), 56±5 kcal/mol (Steele, W. V.; Chirico, R. D.; Smith, N. K.; Billups, W. E.; Elmore, P. R.; Wheeler, A. E. J. Phys. Chem. 1992, 96, 4731).
52. 60 crystals=54.6±1.7 kcal/mol (Diogo, H. P.; da Piedade, M. E. M.; Dennis, T. J. S.; Hare, J. P.; Kroto, H. W.; Taylor, R.; Walton, D. R. M. J. Chem. Soc., Faraday Trans. 1993, 89, 3541), 56±5 kcal/mol (Steele, W. V.; Chirico, R. D.; Smith, N. K.; Billups, W. E.; Elmore, P. R.; Wheeler, A. E. J. Phys. Chem. 1992, 96, 4731).
53. 6,7 was not reproduced in our model, but MM3 responded to the opposite direction. In fact, one cannot expect MM3 to respond to such a change, because the variable electronegativity self-consistent field informations obtained during the π-SCF calculations are not fed back to the intermolecular van der Waals interaction potential. AMI responded positively to the elongation effect, but only insignificantly.
54. 7
55. Ōsawa, E.; Kanematsu, K in 'Molecular Structure and Energetics', Vol. 3, Liebman, J. F.; Greenberg, A. Eds.; VCH Publishers: N. Y. 1986, Chap. 7.
56. Saito, S.; Oshiyama, A. Phys. Rev. Lett. 1991, 66, 2637.
57. Matsuura, S.; Ishiguro, T.; Kikuchi, K.; Achiba, Y.; Ikemoto, I. Fullerene Sci. Technol. in press.
58. Kitaura, K. in Quantum Chemistry for Molecular Design (in Japanese), Nishimoto, K.; Imamura, A. (Eds.), Koudansha Scientific: Tokyo, 1989, Chapter 5.