Theoretical prediction for growth behavior and electronic properties of monoanionic Ru2Gen− (n = 3–20) clusters

Inorganica Chimica Acta(2022)

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摘要
•A detailed study on the structural and electronic properties of monoanionic Ru2Gen− (n = 3–20) clusters using comprehensive genetic algorithm combined with density functional theory.•One extra electron influences the geometric structures of Ru2Gen clusters to compare with their neutral ones.•Ru2Ge10−, Ru2Ge12− and Ru2Ge14− clusters have relatively higher structural and chemical stability.
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关键词
Germanium cluster,Ruthenium doping,Electronic properties,Magnetism
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