Structures of Au/Pt bimetallic clusters: homogeneous or segregated?

被引：9

作者：

Wang, Fang ^{[1
]}

Liu, Peng ^{[1
]}

Zhang, Dongju ^{[1
]}

机构：

[1] Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2011年 / 17卷 / 05期

基金：

美国国家科学基金会;

关键词：

Density functional theory; Au/Pt bimetallic clusters; Core-shell-like structure; Bonding nature; IONIZATION-POTENTIALS; BINARY CLUSTERS; GOLD; AU; ELECTROCATALYSTS; NANOCLUSTERS; REACTIVITY; SILVER; ATOMS;

D O I：

10.1007/s00894-010-0815-4

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The question whether Au can alloy with Pt at the nano-scale size is still controversial. By performing density functional theory calculations for several small Au/Pt bimetallic clusters AumPtn (m + n = 4-6, 13), we find that, in all the most stable geometries, Pt atoms prefer to assemble together to form the core while Au atoms like to surround the Pt atoms to form the shell, and that evenly mixed clusters are structurally unstable. The unique geometric characteristics can be explained by analyzing the different electronic properties of Pt-Pt, Au-Pt and Au-Au bonds, and is expected also to apply to larger Au/Pt bimetallic clusters.

引用

页码：1069 / 1073

页数：5

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