Analysis for the Stability of All Sodium Isomers by Graph Theory and Molecular Mechanics

被引：0

作者：

Sekine, Rika

Murono, Ayumi

Okakura, Masay

Kobayashi, Yosuke

机构：

来源：

JOURNAL OF COMPUTER CHEMISTRY-JAPAN | 2018年 / 17卷 / 03期

关键词：

Graph theory; Molecular mechanics; Sodium cluster; Huckel Method; Metal cluster; Isomer; Connected simple graph;

D O I：

10.2477/jccj.2018-0026

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

All isomers for sodium clusters up to Na-9 were investigated by graph theory where a vertex and an edge correspond to atom and bond between adjacent atoms, respectively. All isomers, more than 10 million, for Na-10 were listed. Structural features for sodium clusters up to Na-9 were elucidated by using graph theory. Furthermore, geometrically forbidden graphs were excluded by using molecular mechanics.

引用

页码：117 / 119

页数：3