A theoretical study of the structures and electronic transitions of small silicon nitride clusters (SinNm, n + m ⩽ 4)

Journal of Molecular Spectroscopy（2016）

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摘要

•SiN, SiN2 and Si2N were used as benchmark systems.•B3LYP/6-311G(d) was used for ground-state geometry optimization.•TDDFT/B3LYP/6-311G(d) was used to calculate the first ten electronic transitions.•The bond connections in silicon nitride clusters follow the tendency NN>SiN>SiSi.

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关键词

Silicon nitride clusters,Global minimum,Electronic transitions,Ab initio calculations,Density functional theory

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