A MODEL POTENTIAL FUNCTION FOR CARBON SYSTEMS - CLUSTERS

被引：50

作者：

TAKAI, T ^{[1
]}

LEE, C ^{[1
]}

HALICIOGLU, T ^{[1
]}

TILLER, WA ^{[1
]}

机构：

[1] STANFORD UNIV,DEPT MAT SCI & ENGN,STANFORD,CA 94305

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 11期

关键词：

D O I：

10.1021/j100374a025

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：

In this investigation a new model potential energy function for carbon systems was developed. The function has a total of nine parameters and it is based on a two-body and an angle-dependent three-body interaction. The parameters for the function were evaluated from fits to various properties of C2, graphite, and the diamond crystal. The potential function reproduces exactly the experimental values for the mininum point properties of C2. Energy- and structure-related properties for bulk graphite and diamond were reproduced with less than 4% deviations. The function was employed to calculate stable structures of carbon clusters with varying shapes and sizes. For clusters of Cn it was found that for small n linear clusters are energetically more stable. For increasing n, first cyclic then hexagonal honeycomb structures become the ground-state configuration. Among several three-dimensional polyhedral structures, only C60 was found to have the lowest energy. Calculated results are in a general agreement with the available data. © 1990 American Chemical Society.

引用

页码：4480 / 4482

页数：3

共 35 条

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