Atomistic molecular dynamics simulations of model C36 fullerite

Journal of Chemical Physics

Volumn 128, Issue 7, 2008, Pages

  Abramo, Maria C ^a   Caccamo, C ^a  

^a UNIVERSITY OF MESSINA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DATA REDUCTION; HIGH TEMPERATURE EFFECTS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PARAMETER ESTIMATION;

FULLERITE; POTENTIAL MODELIZATION;

FULLERENES;

EID: 39749129261     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2837294     Document Type: Article

References (35)

1. S. C. O'Brien, J. R. Heath, R. F. Curl, and R. E. Smalley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.454640 88, 220 (1988).
2. G. von Helden, M. T. Hsu, N. G. Gotts, and M. T. Bowers, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100133a011 97, 8182 (1993).
3. K. B. Shelimov, J. M. Hunter, and M. F. Jarrold, Int. J. Mass Spectrom. Ion Process. IJMPDN 0168-1176 10.1016/0168-1176(94)80007-3 138, 17 (1994).
4. L. D. Book, C. Xu, and G. E. Scuseira, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(94)00341-6 222, 281 (1994).
5. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes (Clarendon, Oxford, 1995).
6. M. Côt́, J. C. Grossman, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.697 81, 697 (1998).
7. J. C. Grossman, M. Côt́, S. G. Louie, and M. L. Cohen, Bull. Am. Phys. Soc. BAPSA6 0003-0503 42, 270 (1997); J. C. Grossman, M. Côt́, S. G. Louie, and M. L. Cohen, Bull. Am. Phys. Soc. BAPSA6 0003-0503 42, 1576 (1997).
8. C. Piskoti, T. Yarger, and A. Zettl, Nature (London) NATUAS 0028-0836 10.1038/31668 393, 771 (1998).
9. P. G. Collins, J. C. Grossman, M. Côt́, M. Ishigami, C. Piskoti, S. G. Louie, M. L. Cohen, and G. Zettl, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.165 82, 165 (1999).
10. J. C. Grossman, S. G. Louie, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.R6941 60, R6941 (1999).
11. E. Burgos, E. Halac, and H. Bonadeo, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00209-8 320, 14 (2000).
12. P. W. Fowler, T. Heine, K. M. Rogers, J. P. B. Sandall, G. Seifert, and F. Zerbetto, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)01385-2 300, 369 (1999).
13. M. Menon and E. Richter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.13322 60, 13322 (1999).
14. H. Menon, E. Richter, and L. Chernozatonskii, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.15420 62, 15420 (2000).
15. E. G. Gal'pern, A. R. Sabirov, I. V. Stankevich, A. L. Chistiakov, and L. A. Chernozatonskii, JETP Lett. JTPLA2 0021-3640 73, 491 (2001).
16. E. G. Gal'pern, A. R. Sabirov, I. V. Stankevich, L. A. Chernozatonskii, and A. L. Chistiakov, Fullerenes, Nanotubes, Carbon Nanostruct. FNCNAR 1536-383X 10.1081/FST-120027210 12, 477 (2004).
17. V. I. Zubov, I. V. Zubov, and J. N. Teixeira Rabelo, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp035321m 107, 10458 (2003).
18. J. C. Grossma, M. Côt́, S. G. Louie, and M. L. Cohen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)01433-4 284, 344 (1998).
19. G. K. Gueorguiev and J. M. Pacheco, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1355985 114, 6068 (2001).
20. See Z. Slanina, P. Pulay, and S. Nagase, J. Chem. Theory Comput. JCTCCE 1549-9618 10.1021/ct0503320 2, 782 (2006) (and references therein), in which the modified Perdew and Wang (MPW) and Becke's functionals (MPWB1K) are successfully applied to the calculation of stabilization energies and encapsulation of nonmetallic species into fullerenes.
21. E. Halac, E. Burgos, and H. Bonadeo, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)01226-3 299, 64 (1999).
22. Z. Slanina, X. Zhao, and E. Osawa, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)00572-7 290, 311 (1998).
23. X. Z. Ke, Z. Y. Zhu, F. Wang, F. S. Zhang, and Z. X. Wang, Phys. Lett. A PYLAAG 0375-9601 10.1016/S0375-9601(99)00153-X 255, 294 (1999).
24. A. Cheng and M. L. Klein, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100171a002 95, 6750 (1991).
25. M. C. Abramo, C. Caccamo, D. Costa, and G. Pellicane, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2001-00269-3 54, 468 (2001).
26. M. C. Abramo, C. Caccamo, D. Costa, G. Pellicane, and R. Ruberto, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.69.031112 69, 031112 (2004).
27. M. Hasegawa and K. Ohno, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/16/008 9, 3361 (1997); M. Hasegawa and K. Ohno, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479891 111, 5955 (1999).
28. M. M. G. Alemany, C. Rey, O. Dieguez, and L. J. Gallego, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.481714 112, 10711 (2000).
29. L. A. Girifalco, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100167a002 95, 5370 (1992).
30. A. Cheng and M. L. Klein, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.1889 45, 1889 (1992).
31. M. Sprik, A. Cheng, and M. L. Klein, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100184a004 96, 2027 (1992).
32. M. Sprik, A. Cheng, and M. L. Klein, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.1660 69, 1660 (1992); M. Sprik and M. L. Klein, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100088a034 98, 9297 (1994).
33. G. Ciccotti, M. Ferrario, and J. P. Rickaert, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978200100942 47, 1243 (1982).
34. F. Gugenberger, R. Heid, C. Meingast, P. Adelman, M. Braun, H. Wuhi, M. Haluska, and H. Kuzmany, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 69.3774 69, 3774 (1992).
35. A. Cheng, M. L. Klein, and C. Caccamo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.71.1200 71, 1200 (1993); M. H. J. Hagen, E. J. Meijer, G. C. A. M. Mooij, D. Frenkel, and H. N. W. Lekkerkerker, Nature (London) NATUAS 0028-0836 10.1038/365425a0 365, 425 (1993); D. Costa, G. Pellicane, C. Caccamo, and M. C. Abramo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1525800 118, 304 (2003).