A self-consistent field solution for Buckminsterfullerene

Authors
Citation
F. Despa, A self-consistent field solution for Buckminsterfullerene, FUL SCI TEC, 7(1), 1999, pp. 49-57
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
FULLERENE SCIENCE AND TECHNOLOGY
ISSN journal
1064122X → ACNP
Volume
7
Issue
1
Year of publication
1999
Pages
49 - 57
Database
ISI
SICI code
1064-122X(1999)7:1<49:ASFSFB>2.0.ZU;2-I
Abstract
We present a self-consistent field solution for the fullerene molecule. The approach combines Poisson's equation with the density of pi electrons deri ved within the first-order approximation of the many-body perturbation theo ry. This equation is solved analytically by considering a point structure o f the positive charges. It is found also that the pi electrons are confined , in majority, inside the shell. It must be stressed here that other result s recorded in the field predict that only less than half of all pi electron s are inside the shell.