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
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
收藏
页码:117 / 119
页数:3
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