C20 - THE SMALLEST FULLERENE

被引：130

作者：

PARASUK, V ^{[1
]}

ALMLOF, J ^{[1
]}

机构：

[1] MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55455

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 184卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(91)87185-E

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：

The structure of 20-atom carbon clusters has been studied using correlated ab initio calculations with large basis sets. SCF calculations predict a monocyclic, poly-acetylene structure to be the most stable form. In contrast, a "fullerene"-type, cage structure is the ground state conformer at the correlated level.

引用

收藏

页码：187 / 190

页数：4

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