The European Physical Journal D

, Volume 43, Issue 1–3, pp 137–140 | Cite as

Optimized 3D structures and energy bands of peanut-shaped C60 polymers

Fullerenes, Nanotubes and Nanowires

Abstract.

Optimized three-dimensional (3D) cell structures and energy bands of fused (peanut-shaped) C60 polymers (p55 and p66) have been investigated using the first-principles pseudopotential approach within the local density approximation of the density functional theory. We found that the resulting electronic structure is either metal or semiconductor depending on the shape of the polymer chains and the unit cell structure.

PACS.

71.20.Tx Fullerenes and related materials; intercalation compounds 31.15.Ar Ab initio calculations 61.48.+c Fullerenes and fullerene-related materials  73.22.-f Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals 81.05.Tp Fullerenes and related materials 

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References

  1. J. Onoe, T. Nakayama, M. Aono, T. Hara, J. Appl. Phys. 96, 443 (2004) CrossRefADSGoogle Scholar
  2. J. Onoe, T. Nakayama, M. Aono, T. Hara, Appl. PHys. Lett. 82, 595 (2003) CrossRefADSGoogle Scholar
  3. D.L. Strout, R.L. Murry, C. Xu, W.C. Eckhoff, G.K. Odom, G.E. Scuseria, Chem. Phys. Lett. 214, 576 (1993) CrossRefADSGoogle Scholar
  4. J. Onoe, Y. Hashi, K. Esfarjani, T. Hara, Y. Kawazoe, K. Takeuchi, Chem. Phys. Lett. 315, 19 (1999) CrossRefGoogle Scholar
  5. J. Onoe, A. Nakao, A. Hida, Appl. Phys. Lett. 85, 2741 (2004) CrossRefADSGoogle Scholar
  6. G. Wang, Y. Li, Y. Huang, J. Phys. Chem. B 109, 10957 (2005) CrossRefGoogle Scholar
  7. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993) CrossRefADSGoogle Scholar
  8. G. Kresse, J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996) CrossRefGoogle Scholar
  9. B. Dardel, D. Malterre, M. Grioni, P. Wiebel, Y. Baer, F. Levy, Phys. Rev. Lett. 67, 3144 (1991) CrossRefADSGoogle Scholar
  10. J. Onoe, T. Itoh, S. Kimura, S. Ueda, Y. Noguchi, K. Ohno, Phys. Rev. B (submitted) Google Scholar

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Authors and Affiliations

  1. 1.Department of PhysicsYokohama National University 79-5 TokiwadaiYokohamaJapan
  2. 2.Research Laboratory for Nuclear Reactors, Tokyo Institute of TechnologyTokyoJapan
  3. 3.Japan Science and Technology Agency (JST), 4-1-8 Honmachi, KawaguchiSaitamaJapan

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