ENVIRONMENT EFFECTS ON THE ELECTRONIC-PROPERTIES OF CARBON FULLERENES- A LOCAL APPROACH

Citation
Jl. Ricardochavez et al., ENVIRONMENT EFFECTS ON THE ELECTRONIC-PROPERTIES OF CARBON FULLERENES- A LOCAL APPROACH, Fullerene science and technology, 6(5), 1998, pp. 769-786
Citations number
38
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical","Material Science
ISSN journal
1064122X
Volume
6
Issue
5
Year of publication
1998
Pages
769 - 786
Database
ISI
SICI code
1064-122X(1998)6:5<769:EEOTEO>2.0.ZU;2-X
Abstract
The electronic structure of some relevant carbon fullerenes are determ ined by using a sp-electron tight-binding Hamiltonian including Coulom b interactions in the Hartree-Fock approximation. Surfaces with positi ve, non-positive and mixed curvatures are considered in order to study the effect of the local environment on the relevant electronic proper ties. Nanotubes having different diameters and helicities are analyzed and the results are compared with previous calculations. In each case , the equilibrium bond-length R is optimized by maximizing the cohesiv e energy E-coh(N). The perspectives and extensions of this study are a lso discussed.