Ab initio investigation of icosahedral Si-60

被引：23

作者：

Crespo, R ^{[1
]}

Piqueras, MC ^{[1
]}

Tomas, F ^{[1
]}

机构：

[1] UNIV VALENCIA,DEPT QUIM FIS,E-46100 BURJASSOT,SPAIN

来源：

SYNTHETIC METALS | 1996年 / 77卷 / 1-3期

关键词：

fullerene; silicon clusters; theoretical study;

D O I：

10.1016/0379-6779(96)80047-6

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an ab initio all electron theoretical investigation of the geometrical and electronic structures of icosahedral Si-60, using STO-3G, STO-3G*, 3-21G and 6-31G basis sets. The effect of the addition of polarization functions and the increase of the size of the basis set, in both geometrical and electronic structures, is analysed in detail. Results are compared to other levels of theory.

引用

页码：13 / 15

页数：3