Hostname: page-component-7bb8b95d7b-lvwk9 Total loading time: 0 Render date: 2024-09-12T00:29:30.347Z Has data issue: false hasContentIssue false
  • English
  • Français

Electronic Effects of Adducts on C60: A Molecular Orbital Analysis

Published online by Cambridge University Press:  25 February 2011

Y. C. Fann ,
D. Singh  and
S. A. Jansen
Y. C. Fann
Affiliation:
Department of Chemistry and Materials Science Temple University, Philadelphia, PA
D. Singh
Affiliation:
Department of Chemistry and Materials Science Temple University, Philadelphia, PA
S. A. Jansen
Affiliation:
Department of Chemistry and Materials Science Temple University, Philadelphia, PA
Get access

Abstract

Buckmisterfullerene, C60, has attracted great interest because of its carbon-cage structure and potential applications in the field of superconductivity when doped with alkali metals. The icosahedral framework of C60 has been confirmed by X-ray analysis of an osmylated C60, called ‘Bunnyball’. Little theoretical work has been done to understand the electronic mechanism of C60 and substituted C60. This work has focused on electronic properties of C60 and the bunnyball with hypothetical analogs metal substitutions to understand the electronic effects of adducts on the bunnyball. In this analysis, the osmylated C60and hypothetical analogs were studied by extended Hückel methods. Molecular orbital(MO) interaction diagrams constructed from Density of States (DOS) analysis of the bunnyballs are presented. The results suggest electronic effects induced by substitution /adduct strongly affect electronic population in the C60 unit.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 247: Symposium N – Electrical, Optical, and Magnetic Properties of Organic Solid State Materials , 1992 , 379
Copyright
Copyright © Materials Research Society 1992

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Kroto, H.W., Heath, J.R., ÓBrien, S.C., Curl, R.F. and Smalley, R.E., Nature, 318, 162(1985).Google Scholar
2. Tanigaki, K., Ebbesen, T.W., Saito, S., Mizuki, J., Tsai, J.S., Kubo, Y. and Kuroshima, S., Nature, 352, 222(1991).Google Scholar
3. Stephens, P., Mihaly, L., Whetten, R.L., Huang, S.M., Kaner, R., Deiderich, F., Holczer, K., Nature, 351, 632(1991).Google Scholar
4. Hawkins, J.M., Meyer, A., Lewis, T.A., Loren, S., Hollander, F.J., Science, 252, 312(1991).Google Scholar
5. Curl, R.F. and Smalley, R.E., Scientific American, Oct., 54, 1991.Google Scholar
6. Fowler, P.W., Lazzeretti, P. and Zanasi, R., Chem. Phys. Lett., 165, 79(1990);Google Scholar
Klein, D.J., Schmalz, T.G., Hite, G.E., Seitz, W.A., J. Am. Chem. Soc., 108, 1301(1986).Google Scholar
7. Hoffmann, R., J. Chem. Phys. 39, 1397(1963);Google Scholar
Hoffmann, R. and Lipscomb, W.M., J. Chem. Phys. 36, 3179(1962);Google Scholar
Hoffmann, R. and Lipscomb, W.M., J. Chem. Phys. 37, 2872(1962).Google Scholar
8. The authors would like to thank Dr. Hawkins at Univ. of California, Berkeley for his generous providing the x-ray data of the osmylated C60.Google Scholar
9. Sohmen, E., Fink, J. and Kretschmer, W., private communication.Google Scholar
10. Jones, M.T., Kadish, K. and Dubois, D., private communication.Google Scholar
11. Singh, D., Fann, Y.C. and Jansen, S.A., to be published.Google Scholar