Density functional theory study of ZnnInn (n = 2–10) alloy clusters

Wenjing Wang,Yong Deng,Xiumin Chen,Xuquan Wang,Zhongqian Zhao,Bingyang He,Hongyu Wang, Wei Li,Peilin Xu,Qi Yin

Journal of Molecular Structure（2022）

引用 7|浏览5

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摘要

•The isomers of ZnnInn (n = 2–10) clusters were generated by ab initio molecular dynamics.•The structure evolution and electronic of ZnnInn (n = 2–10) clusters were studied.•A new idea that indium can be enriched by substances with strong interaction with indium is proposed.•By analyzing the structure and properties of zinc-indium clusters, the reason of weak interaction between zinc-indium clusters is discussed.

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关键词

Density functional theory,Electronic structure,Alloy clusters,Ab-initio calculations,Separation of zinc and indium

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