Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Electronic Structure and Stability of Binary Metal Cluster with Core-Shell Structure: Theoretical Approach
Nozomi TAKAGIRyoichi FUKUDAMasahiro EHARAShigeyoshi SAKAKI
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2019 Volume 18 Issue 1 Pages 38-48


Recent theoretical studies of mixed-metal clusters/particles are reviewed here. Mixed-metal clusters/particles, which consist of more than two kinds of metal element, are attracting a lot of interests to find a new heterogeneous catalyst using abundant cheap metals instead of precise metals. One good example is core-shell structure consisting of active and precise metal on the shell and abundant metals in the core. In this review, we report theoretical studies of Cu/M core-shell cluster Cu32M6 (M = Ru to Ag and Os to Au) with Cu element on the shell and Pt/M core-shell cluster Pt42M13 (M = Ru, Rh, Os, and Ir) with Pt element on the shell. Their stabilities are explored on the basis of the electronic structure. As important factors for stability and electronic structure, the charge-transfer from the shell to the core is discussed here. Such charge-transfer provides significant influence to the band structure, in particular, density of state (DOS) around the Fermi level, and also reactivity of catalysis.

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