Structural optimization and segregation behavior of quaternary alloy nanoparticles based on simulated annealing algorithm  

作　　者：陆欣泽 邵桂芳 许两有 刘暾东 文玉华 

机构地区：[1]Department of Physics, Xiamen University [2]Department of Automation, Xiamen University

出　　处：《Chinese Physics B》2016年第5期151-158,共8页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.51271156,11474234,and 61403318);the Natural Science Foundation of Fujian Province of China(Grant Nos.2013J01255 and 2013J06002)

摘　　要：Alloy nanoparticles exhibit higher catalytic activity than monometallic nanoparticles, and their stable structures are of importance to their applications. We employ the simulated annealing algorithm to systematically explore the stable structure and segregation behavior of tetrahexahedral Pt–Pd–Cu–Au quaternary alloy nanoparticles. Three alloy nanoparticles consisting of 443 atoms, 1417 atoms, and 3285 atoms are considered and compared. The preferred positions of atoms in the nanoparticles are analyzed. The simulation results reveal that Cu and Au atoms tend to occupy the surface, Pt atoms preferentially occupy the middle layers, and Pd atoms tend to segregate to the inner layers. Furthermore, Au atoms present stronger surface segregation than Cu ones. This study provides a fundamental understanding on the structural features and segregation phenomena of multi-metallic nanoparticles.Alloy nanoparticles exhibit higher catalytic activity than monometallic nanoparticles, and their stable structures are of importance to their applications. We employ the simulated annealing algorithm to systematically explore the stable structure and segregation behavior of tetrahexahedral Pt–Pd–Cu–Au quaternary alloy nanoparticles. Three alloy nanoparticles consisting of 443 atoms, 1417 atoms, and 3285 atoms are considered and compared. The preferred positions of atoms in the nanoparticles are analyzed. The simulation results reveal that Cu and Au atoms tend to occupy the surface, Pt atoms preferentially occupy the middle layers, and Pd atoms tend to segregate to the inner layers. Furthermore, Au atoms present stronger surface segregation than Cu ones. This study provides a fundamental understanding on the structural features and segregation phenomena of multi-metallic nanoparticles.

关 键 词：alloy nanoparticle simulated annealing algorithm structural stability SEGREGATION 

分 类 号：TB383.1[一般工业技术—材料科学与工程]