Molecular Dynamics Study of Structures and Phase Transitions in C76(D2) Crystals

Journal of the Physical Society of Japan

Volumn 67, Issue 3, 1998, Pages 899-902

  Nishikawa, Takeshi ^a   Yokoi, Kohei ^a  

^a KEIO UNIVERSITY   (Japan)

Author keywords

C76; Crystal; MD; Molecular dynamics; Phase transition

Indexed keywords

EID: 0032381477     PISSN: 00319015     EISSN: None     Source Type: Journal    
DOI: 10.1143/JPSJ.67.899     Document Type: Article

References (27)

1. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl and R. E. Smalley: Nature (London) 318 (1985) 162.
2. W. Krätschmer, L. D. Lamb, K. Fostiropoulous and D. R. Hoffman: Nature (London) 347 (1990) 354.
3. P. A. Heiney, J. E. Fischer, A. R. McGhie, W. J. Romanow, A. M. Denensiein, J. P. McCauley, Jr., A. B. Smith III and D. E. Cox: Phys. Rev. Lett. 66 (1991) 2911.
4. R. Tycko, G. Dabbagh, R. M. Fleming, R. C. Haddon, A. V. Makhija and S. M. Zahurak: Phys. Rev. Lett. 67 (1991) 1886.
5. R. D. Johnson, C. S. Yannoni, H. C. Dorn, J. R. Salem and D. S. Bethune: Science 255 (1992) 1235.
6. Y. Maniwa, M. Nagasaka, A. Ohi, K. Kume, K. Kikuchi, K. Saito, I. Ikemoto, S. Suzuki and Y. Achiba: Jpn. J. Appl. Phys. (Part 2) 33 (1994) L173.
7. G. B. M. Vaughan, P. A. Heiney, J. E. Fischer, D. E. Luzzi, D. A. Ricketts-Foot, A. R. McGhie, Y. W. Hui, A. L. Smith, D. E. Cox, W. J. Romanow, B. H. Allen, N. Coustel, J. P. McCauley, Jr. and A. B. Smith III: Science 254 (1991) 1350.
8. Y. Maniwa, A. Ohi, K. Mizoguchi, K. Kume, K. Kikuchi, K. Saito, I. Ikemoto, S. Suzuki and Y. Achiba: J. Phys. Soc. Jpn. 62 (1993) 1131.
9. A. Cheng and M. L. Klein: J. Phys. Chem. 95 (1991) 6750.
10. A. Cheng and M. L. Klein: Phys. Rev. B 45 (1992) 889.
11. A. Cheng and M. L. Klein: Phys. Rev. B 46 (1992) 4958.
12. M. Sprik, A. Cheng and M. L. Klein: Phys. Rev. Lett. 69 (1992) 1660.
13. T. Nishikawa: Master thesis, Keio University, 1994 [in Japanese].
14. Y. Saito, N. Fujimoto, K. Kikuchi and Y. Achiba: Phys. Rev. B 49 (1994) 14794.
15. H. Nakao: Master Thesis, Tokyo University, 1996 [in Japanese].
16. Y. Maniwa, K. Kume, K. Kikuchi, K. Saito, I. Ikemoto, S. Suzuki and Y. Achiba: Phys. Rev. B 53 (1996) 14196.
17. J. J. P. Stewart: Reviews in Computational Chemistry, ed. K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1990) Vol. I; J. J. P. Stewart: Semi-empirical molecular orbital calculation using the NDDO (Neglect of Diatomic Differential Overlap) approximation performed with MOPAC Ver. 6.0, QCPE Bull. 9 (1989) 10; revised as Ver. 6.0.1 by K. Nishida (Fujitsu): for Sun SPARC station.
18. J. J. P. Stewart: Reviews in Computational Chemistry, ed. K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1990) Vol. I; J. J. P. Stewart: Semi-empirical molecular orbital calculation using the NDDO (Neglect of Diatomic Differential Overlap) approximation performed with MOPAC Ver. 6.0, QCPE Bull. 9 (1989) 10; revised as Ver. 6.0.1 by K. Nishida (Fujitsu): for Sun SPARC station.
19. M. Yoshida and E. Osawa: Fullerene Science and Technology 1 [1] (1993) 55.
20. S. Nagase and K. Kobayashi: (private communication).
21. J. H. Lii and N. L. Allinger: J. Am. Chem. Soc. 111 (1989) 8576.
22. C. G. Gear: Numerical Initial Value Problems in Ordinary Differential Equations (Prentice-Hall, Englewood Cliffs, NJ, 1971).
23. M. Parrinello and A. Rahmann: Phys. Rev. Lett. 45 (1980) 1196; J. Appl. Phys. 52 (1981) 7182.
24. M. Parrinello and A. Rahmann: Phys. Rev. Lett. 45 (1980) 1196; J. Appl. Phys. 52 (1981) 7182.
25. M. P. Allen and D. J. Tildesley: Computer Simulation of Liquids (Clarendon Press, Oxford, 1989).
26. A. Geist, A. Beguelin, J. Dongarra, R. Manchek, W. Jiang and V. Sunderam: PVM: A Users' Guide and Tutorial for Networked Parallel Computing (MIT Press, Cambridge, Massachusetts, 1994).
27. R. J. Harrison: Int. J. Quant. Chem. 40 (1991) 847.