Journal of Materials Science

, Volume 42, Issue 17, pp 7337–7342 | Cite as

RETRACTED ARTICLE: Mechanical properties and electronic structures of compressed C60, C180 and C60@C180 fullerene molecules

  • Haijun ShenEmail author


Molecular dynamics simulations were performed for compressed C60, C180 and C60@C180 fullerene molecules, and the semi-empirical PM3 calculations were carried out to obtain the electronic structure of the compressed fullerenes. According to the obtained results, the differences of mechanical properties between these compressed fullerenes, as well as the changes of their FMO (Frontier molecular orbital) energy-levels during compression, were discussed. It is shown that (1) the C60 molecule has much higher load-support and energy-absorbing capability than the C180 and C60@C180 molecules, and the C60@C180 is only slightly superior to the C180, (2) of the three molecules, the C60 molecule has the best chemical-stability, and the C60@C180 molecule has the worst one, (3) with the increase of compressive strain, both the C60 and C60@C180 molecules become more chemically active, and (4) when the compressed C180 molecule caves in at the loading position(s), its chemical-stability decreases abruptly.


Fullerene Fullerene Molecule LUMO Energy C180 Molecule Homo Energy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



This work is supported by the Innovation Foundation of NUAA (Y0507-013).


  1. 1.
    Kroto HW, Heath JR, Brien SC, Curl RF, Smalley RE (1985) Nature 318:162CrossRefGoogle Scholar
  2. 2.
    Prinzbach H, Weiler A, Landenberger P, Wahl F, Wörth J, Scott LT, Gelmont M, Olevano D, Issendorff BV (2000) Nature 407:60CrossRefGoogle Scholar
  3. 3.
    Piskoti C, Yarger J, Zettl A (1998) Nature 393:771CrossRefGoogle Scholar
  4. 4.
    Kroto HW (1987) Nature 329:529CrossRefGoogle Scholar
  5. 5.
    Turker L (2003) J Mol Struct (Theochem) 626:203CrossRefGoogle Scholar
  6. 6.
    Shen H (2005) J Funct Mater 36:930Google Scholar
  7. 7.
    Turker L (2002) J Mol Struct (Theochem) 619:107CrossRefGoogle Scholar
  8. 8.
    Turker L (2002) J Mol Struct (Theochem) 588:127CrossRefGoogle Scholar
  9. 9.
    Turker L (2002) J Mol Struct (Theochem) 577:205CrossRefGoogle Scholar
  10. 10.
    Turker L (2004) J Mol Struct (Theochem) 674:15CrossRefGoogle Scholar
  11. 11.
    Sariciftci NS, Smilowitz L, Heeger AJ, Wud F (1992) Science 258:1474CrossRefGoogle Scholar
  12. 12.
    Zhou F, Yau SL, Jehoulet C, Laude DA, Guan Z, Bard AJ (1992) J Phys Chem 96:4160CrossRefGoogle Scholar
  13. 13.
    Shen H (2004) J Mater Res 18:647Google Scholar
  14. 14.
    Wang Y, Wang X, Ni X, Wu H (2003) Acta Phys Sin 52:3120Google Scholar
  15. 15.
    Stewart JP (1989) J Comput Chem 10:209CrossRefGoogle Scholar
  16. 16.
    Brenner DW (1990) Phys Rev B 42:9458CrossRefGoogle Scholar
  17. 17.
    Robertson DH, Brenner DW, White CT (1992) J Phys Chem 96:6133CrossRefGoogle Scholar
  18. 18.
    Mowrey RC, Brenner DW, Dunlap BI, Mintmire JW, White CT (1991) J Phys Chem 95:7138CrossRefGoogle Scholar
  19. 19.
    Rafizadeh HA (1974) Physica 74:135CrossRefGoogle Scholar
  20. 20.
    Brenner DW, Shenderova OA, Harrison J, Stuart SJ (2002) J Phys Condens Matter 14:783CrossRefGoogle Scholar
  21. 21.
    Brenner W, Harrison JA, White CT, Colton RJ (1991) Thin Solid Films 206:220CrossRefGoogle Scholar
  22. 22.
    Leach AR (1996) Molecular modeling. Addison Wesley Longman Limited, EnglandGoogle Scholar
  23. 23.
    Nose S (1984) J Chem Phys 81:511CrossRefGoogle Scholar
  24. 24.
    Xie J, Pan Z (1998) Nuclear Technol 21:397Google Scholar
  25. 25.
    Li R, Shang Z (2003) Chin J Struct Chem 22:577CrossRefGoogle Scholar
  26. 26.
    Yu Q, Zhu L (1998) Introduction into molecular design. Higher Education Press, Beijing, p 67Google Scholar
  27. 27.
    Fleming I (2003) Frontier orbitals and organic chemical reactions. Wiley Publisher, IndianapolisGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2007

Authors and Affiliations

  1. 1.School of Aeronautics & AstronauticsNanjing University of Aeronautics & AstronauticsNanjingChina

Personalised recommendations