中国物理B ›› 2016, Vol. 25 ›› Issue (5): 53601-053601.doi: 10.1088/1674-1056/25/5/053601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

Xin-Ze Lu(陆欣泽), Gui-Fang Shao(邵桂芳), Liang-You Xu(许两有), Tun-Dong Liu(刘暾东), Yu-Hua Wen(文玉华)   

  1. 1. Department of Physics, Xiamen University, Xiamen 361005, China;
    2. Department of Automation, Xiamen University, Xiamen 361005, China
  • 收稿日期:2015-12-09 修回日期:2016-01-07 出版日期:2016-05-05 发布日期:2016-05-05
  • 通讯作者: Gui-Fang Shao E-mail:gfshao@xmu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51271156, 11474234, and 61403318) and the Natural Science Foundation of Fujian Province of China (Grant Nos. 2013J01255 and 2013J06002).

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

Xin-Ze Lu(陆欣泽)1, Gui-Fang Shao(邵桂芳)2, Liang-You Xu(许两有)2, Tun-Dong Liu(刘暾东)2, Yu-Hua Wen(文玉华)1   

  1. 1. Department of Physics, Xiamen University, Xiamen 361005, China;
    2. Department of Automation, Xiamen University, Xiamen 361005, China
  • Received:2015-12-09 Revised:2016-01-07 Online:2016-05-05 Published:2016-05-05
  • Contact: Gui-Fang Shao E-mail:gfshao@xmu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51271156, 11474234, and 61403318) and the Natural Science Foundation of Fujian Province of China (Grant Nos. 2013J01255 and 2013J06002).

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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.

关键词: alloy nanoparticle, simulated annealing algorithm, structural stability, segregation

Abstract: 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.

Key words: alloy nanoparticle, simulated annealing algorithm, structural stability, segregation

中图分类号:  (Atomic and molecular clusters)

  • 36.40.-c
61.46.Df (Structure of nanocrystals and nanoparticles ("colloidal" quantum dots but not gate-isolated embedded quantum dots)) 52.65.Pp (Monte Carlo methods)