グラフ理論と分子力場法によるNaクラスター全異性体の安定性の解析

関根 理香; 室野 あゆみ; 岡倉 雅弥; 小林 陽介; 仲上 祐斗

doi:10.2477/jccj.2018-0026

速報

グラフ理論と分子力場法によるNaクラスター全異性体の安定性の解析

著者情報

キーワード: Keywords Graph theory, Molecular mechanics, Sodium cluster, Hückel Method, Metal cluster, Isomer, Connected simple graph

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2018 年 17 巻 3 号 p. 117-119

DOI https://doi.org/10.2477/jccj.2018-0026

詳細

抄録

All isomers for sodium clusters up to Na₉ 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 Na₁₀ were listed. Structural features for sodium clusters up to Na₉ were elucidated by using graph theory. Furthermore, geometrically forbidden graphs were excluded by using molecular mechanics.

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