POTENTIAL-ENERGY FUNCTION FOR LARGE CARBON CLUSTERS

被引：11

作者：

BALM, SP

ALLAF, AW

KROTO, HW

MURRELL, JN

机构：

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1991年 / 87卷 / 06期

关键词：

D O I：

10.1039/ft9918700803

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：

A potential function consisting of pair and three-body terms has been devised for large carbon clusters on the basis of qualitative assumptions regarding the structures and stabilities of isolated and fused carbon rings. The potential predicts that the C60 icosahedral structure is stable to radial and tangential displacements of atoms and has a binding energy of 14.10 eV per atom. This is larger than that of a planar coronene-like (11.52 eV per atom) and a non-planar corannulene-like all carbon structure (11.41 eV per atom).

引用

页码：803 / 806

页数：4