A self-consistent field solution for Buckminsterfullerene

被引：2

作者：

Despa, F ^{[1
]}

机构：

[1] Inst Atom Phys, Dept Theoret Phys, Magurele, Romania

来源：

FULLERENE SCIENCE AND TECHNOLOGY | 1999年 / 7卷 / 01期

关键词：

D O I：

10.1080/10641229909350269

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a self-consistent field solution for the fullerene molecule. The approach combines Poisson's equation with the density of pi electrons derived within the first-order approximation of the many-body perturbation theory. This equation is solved analytically by considering a point structure of 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 results recorded in the field predict that only less than half of all pi electrons are inside the shell.

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页码：49 / 57

页数：9

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