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Electronic structure calculations of peanut-shaped C60 polymers

T. A. BEU1,*

Affiliation

  1. University “Babe-Bolyai”, Faculty of Physics, M. Kog lniceanu 1, RO-400084 Cluj-Napoca, Romania

Abstract

The geometrical and electronic properties of a C60 dimer (having C2h symmetry) are investigated by density functional and tight-binding calculations. The energy gap between the highest occupied and the lowest unoccupied (molecular) orbitals for the trimer and the infinite periodic polymer derived from the considered dimer continue a decreasing trend to values smaler than 0.1 eV. The very smal energy gap and the extension of the highest occupied orbital provide an explanation for the observed conducting properties of electron beam irradiated C60 films..

Keywords

Fullerenes, Electronic structure, First-principles.

Submitted at: Oct. 14, 2005
Accepted at: Jan. 26, 2006

Citation

T. A. BEU, Electronic structure calculations of peanut-shaped C60 polymers, Journal of Optoelectronics and Advanced Materials Vol. 8, Iss. 1, pp. 177-180 (2006)