First-principles investigation on the geometry and electronic structure of the three-dimensional cuboidal C60 polymer

Journal of Chemical Physics

Volumn 127, Issue 13, 2007, Pages

  Yang, Jianjun ^a   Tse, John S ^a   Iitaka, Toshiaki ^b  

^a UNIVERSITY OF SASKATCHEWAN   (Canada)

^b RIKEN   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; METASTABLE PHASES; MOLECULAR STRUCTURE;

CUBOIDAL STRUCTURE; STRUCTURAL STABILITY;

FULLERENES;

EID: 34948854874     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2771162     Document Type: Article

References (33)

1. J. L. Hodeau, J. M. Tonnerre, B. Bouchet-Fabre, M. Núez-Regueiro, J. J. Capponi, and M. Perroux, Phys. Rev. B 50, 10311 (1994).
2. M. Núez-Regueiro, L. Marques, J.-L. Hodeau, O. B́thoux, and M. Perroux, Phys. Rev. Lett. 74, 278 (1995).
3. Y. Iwasa, T. Arima, R. M. Fleming, Science 264, 1570 (1994).
4. X. Chen and S. Yamanaka, Chem. Phys. Lett. 360, 501 (2002).
5. S. Okada and S. Saito, Phys. Rev. B 0163-1829 10.1103/PhysRevB.55.4039 55, 4039 (1997); S. Okada and S. Saito, Phys. Rev. B 59, 1930 (1999).
6. S. Okada and S. Saito, Phys. Rev. B 0163-1829 10.1103/PhysRevB.55.4039 55, 4039 (1997); S. Okada and S. Saito, Phys. Rev. B 59, 1930 (1999).
7. T. Miyake and S. Saito, Chem. Phys. Lett. 380, 589 (2003).
8. L. Marques, M. Mezouar, J.-L. Hodeau, M. Núez-Regueiro, N. R. Serebryanaya, V. A. Ivdenko, V. D. Blank, and G. A. Dubitsky, Science 283, 1720 (1999).
9. V. D. Blank, S. G. Buga, G. A. Dubitsky, N. R. Serebryanaya, M. Yu. Popov, and B. Sundqvist, Carbon 0008-6223 10.1016/S0008-6223(97)00234-0 36, 319 (1998); N. R. Serebryanaya, V. D. Blank, V. A. Ivdenko, and L. A. Chernozatonskii, Solid State Commun. 118, 183 (2001).
10. V. D. Blank, S. G. Buga, G. A. Dubitsky, N. R. Serebryanaya, M. Yu. Popov, and B. Sundqvist, Carbon 0008-6223 10.1016/S0008-6223(97)00234-0 36, 319 (1998); N. R. Serebryanaya, V. D. Blank, V. A. Ivdenko, and L. A. Chernozatonskii, Solid State Commun. 118, 183 (2001).
11. L. A. Chernozatonskii, N. R. Serebryanaya, and B. N. Mavrin, Chem. Phys. Lett. 316, 199 (2000).
12. S.-N. Luo, O. Tschauner, T. E. Tierney IV, D. C. Swift, S. J. Chipera, and P. D. Asimow, J. Chem. Phys. 123, 024703 (2005).
13. C. Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, NY, 1996).
14. E. Burgos, E. Halac, R. Weht, H. Bonadeo, E. Artacho, and P. Ordejón, Phys. Rev. Lett. 85, 2328 (2000).
15. S. Berber, E. Osawa, and D. Tománek, Phys. Rev. B 70, 085417 (2004).
16. S. Okada, S. Saito, and A. Oshiyama, Phys. Rev. Lett. 83, 1986 (1999).
17. K. P. Meletov, J. Aranitidis, G. A. Kourouklis, K. Prassides, and Y. Iwasa, Chem. Phys. Lett. 357, 307 (2002).
18. D. H. Chi, Y. Iwasa, T. Takano, T. Watanuki, Y. Ohishi, and S. Yamanaka, Phys. Rev. B 68, 153402 (2003).
19. S. Yamanaka, A. Kubo, K. Inumaru, K. Komaguchi, N. S. Kini, T. Inoue, and T. Irifune, Phys. Rev. Lett. 96, 076602 (2006).
20. G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993); G. Kress and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
21. G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993); G. Kress and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
22. Y. Wang and J. P. Perdew, Phys. Rev. B 44, 13298 (1991).
23. P. E. Blöchl, Phys. Rev. B 0163-1829 10.1103/PhysRevB.50.17953 50, 17953 (1994); G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
24. P. E. Blöchl, Phys. Rev. B 0163-1829 10.1103/PhysRevB.50.17953 50, 17953 (1994); G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
25. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
26. H. Holloway, Phys. Rev. B 44, 7123 (1991).
27. M. A. Fox and J. K. Whitesell, Organische Chemie (Spektrum, Heidelberg, 1994).
28. R. Hu, T. Egami, and F. Li, J. S. Lannin, Phys. Rev. B 45, 9517 (1992).
29. F. P. Bundy, J. Chem. Phys. 38, 631 (1963).
30. J. Yang, J. S. Tse, Y. Yao, and T. Iitaka, Angew. Chem., Int. Ed. 46, 6275 (2007).
31. C. A. Perottoni and J. A. H. da Jornada, Phys. Rev. B 65, 224208 (2002).
32. S. Deng, A. Simon, and J. Köhler, Struct. Bonding (Berlin) 114, 103 (2005).
33. S. Yamanaka, A. Kubo, N. S. Kini, and K. Inumaru, Physica B 383, 59 (2006).