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

Rika Sekine, Ayumi Murono,Masaya Okakura, Yosuke Kobayashi,Yuto Nakagami

JOURNAL OF COMPUTER CHEMISTRY-JAPAN（2018）

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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.

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关键词

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

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