Influence of spin-orbit coupling on electronic structures of TM@Au₁₂ (, 4d, and 5d atoms)

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• 作者：Weiwei Ju ; Zhongqin Yang ; ^{zyang@fudan.edu.cn}
• 关键词：Spin&ndash ; orbit coupling ; Clusters ; HOMO&ndash ; LUMO gaps ; Ih double group ; Orbital magnetic moments
• 刊名：Physics Letters A
• 出版年：2012
• 期刊代码：57_03759601
• 类别：ph
• 出版时间：12 March, 2012
• 卷：376
• 期：15
• 页码：1300-1305
• 文件大小：631 K

摘要

Influence of spin-orbit coupling (SOC) on electronic structures of TM@Au₁₂ (, 4d, and 5d transition-metal atoms) is studied by using density functional theory. The SOC can disperse much the frontier energy levels of the clusters, especially for the clusters with TM atoms at the end of each series. The SOC generally decrease the gaps of the frontier orbitals and the spin magnetic moments due to the orbital dispersion and increase of hybridization between the TM and the host atoms, respectively. Considerable orbital magnetic moments can be obtained. Our work provides imperative understanding on SOC effects in transition-metal clusters.