Structures and properties of Si6N8 clusters: Genetic algorithm and density functional theory approach
作者： Cai-Rong Zhang , Hong-Shan Chen , Guang-Ji Xu , Yu-Hong Chen , Hao-Li Zhang
DOI: 10.1016/J.THEOCHEM.2006.11.006
关键词: Electric charge 、 Potential energy surface 、 Atomic physics 、 Electronic structure 、 First principle 、 Chemistry 、 Orbital-free density functional theory 、 Molecular physics 、 Genetic algorithm 、 Cluster (physics) 、 Density functional theory 、 Physical and Theoretical Chemistry 、 Biochemistry 、 Condensed matter physics
摘要: Abstract Genetic algorithm was combined with the semi-empirical quantum chemical PM3 method (GA+PM3) to scan potential energy surface of cluster. The resulting isomers found by GA+PM3 approach were then further optimized at first principle level using Density Functional Theory (DFT) obtain optimal geometry and electronic structure for each This methodology applied investigate Si6N8 clusters. electric charges bond properties, along IR Raman frequencies, polarizabilities hyperpolarizabilities, clusters analyzed in detail.
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