Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSnn0/–/2– (n = 4–17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory
Yanpeng Zhang,
Jucai Yang,
Caixia Dong
Abstract:By performing density functional theory (DFT) calculations for geometric optimization in conjunction with the artificial bee colony algorithm for cluster (ABCluster) global search approach, the ground-state structures of the neutral, anionic, and dianionic ZrSn n 0/−/2− (n = 4−17) nanoscale compounds are obtained. Their structural growth evolution, spectral information, and electronic and thermochemical properties are investigated. Regarding the architectural evolution of the neutral, anion, and dianionic spec… Show more
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