REPRODUCIBILITY OF VARIOUS PROPERTIES OF SMALL CARBON CLUSTERS USING MODEL POTENTIAL FUNCTIONS

被引：26

作者：

HALICIOGLU, T

机构：

[1] Department of Materials Science and Engineering, Stanford University, Stanford

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 179卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(91)90308-V

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 study, three model functions, developed recently for carbon species, were analyzed comparatively. All three functions are based on two-body and angle-dependent three-body interactions, and have been parameterized to reproduce various properties of graphite and diamond crystals. Limitations and capabilities of these functions in reproducing ground state configurations, binding energies and fundamental frequencies of small carbon clusters, C(n) (with n < 6) were critically assessed. The study indicates that while one of the model functions fails to produce accurate properties for very small carbon clusters, the other two were found to give acceptable results.

引用

页码：159 / 164

页数：6

共 30 条

[1] THEORETICAL-STUDIES OF C-5 WITH 1ST-ORDER CORRELATION ORBITALS AND THE COUPLED CLUSTER METHOD [J].