Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSn_n^0/-/2- (n = 4-17) Nanoscale Compounds: A Systematic Study Using Density Functional Theory.

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 species, ZrSn_n^0/-/2- (n = 4-17) compounds possess two different stages of adsorption patterns in which, when n = 4-7 and n = 8-17, ZrSn₄^0/-/2- and ZrSn₈^0/-/2- co

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC10809232 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature