中国物理B ›› 2015, Vol. 24 ›› Issue (3): 33601-033601.doi: 10.1088/1674-1056/24/3/033601

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Morphology and structural stability of Pt-Pd bimetallic nanoparticles

刘暾东a, 郑骥文a, 邵桂芳a, 范天娥a, 文玉华b   

  1. a Center for Cloud Computing and Big Data, Department of Automation, Xiamen University, Xiamen 361005, China;
    b Institute of Theoretical Physics and Astrophysics, Department of Physics, Xiamen University, Xiamen 361005, China
  • 收稿日期:2014-07-16 修回日期:2014-10-29 出版日期:2015-03-05 发布日期:2015-03-05
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant No. 51271156) and the Natural Science Foundation of Fujian Province, China (Grant Nos. 2013J01255 and 2013J06002).

Morphology and structural stability of Pt-Pd bimetallic nanoparticles

Liu Tun-Dong (刘暾东)a, Zheng Ji-Wen (郑骥文)a, Shao Gui-Fang (邵桂芳)a, Fan Tian-E (范天娥)a, Wen Yu-Hua (文玉华)b   

  1. a Center for Cloud Computing and Big Data, Department of Automation, Xiamen University, Xiamen 361005, China;
    b Institute of Theoretical Physics and Astrophysics, Department of Physics, Xiamen University, Xiamen 361005, China
  • Received:2014-07-16 Revised:2014-10-29 Online:2015-03-05 Published:2015-03-05
  • Contact: Shao Gui-Fang E-mail:gfshao@xmu.edu.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant No. 51271156) and the Natural Science Foundation of Fujian Province, China (Grant Nos. 2013J01255 and 2013J06002).

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摘要：

The morphologies and structures of Pt-Pd bimetallic nanoparticles determine their chemical and physical properties. Therefore, a fundamental understanding of their morphologies and structural stabilities is of crucial importance to their applications. In this article, we have performed Monte Carlo simulations to systematically explore the structural stability and structural features of Pt-Pd alloy nanoparticles. Different Pt/Pd ratios, and particle sizes and shapes were considered. The simulated results reveal that the truncated octahedron, which has the remarkably lowest energy among all the considered shapes, exhibits the best structural stability while the tetrahedron has the worst invariably. Furthermore, all the structures of Pt-Pd alloy nanoparticles present Pd-rich in the outmost layer but Pt-rich in the sub-outmost layer. Especially, atomic distribution and chemical short-range order parameter were applied to further characterize the structural features of Pt-Pd alloy nanoparticles. This study provides a significant insight not only into the structural stability of Pt-Pd alloy nanoparticles with different compositions, and particle sizes and shapes but also to the design of bimetallic nanoparticles.

关键词: nanoparticles, structural stability, Monte Carlo simulation

Abstract:

The morphologies and structures of Pt-Pd bimetallic nanoparticles determine their chemical and physical properties. Therefore, a fundamental understanding of their morphologies and structural stabilities is of crucial importance to their applications. In this article, we have performed Monte Carlo simulations to systematically explore the structural stability and structural features of Pt-Pd alloy nanoparticles. Different Pt/Pd ratios, and particle sizes and shapes were considered. The simulated results reveal that the truncated octahedron, which has the remarkably lowest energy among all the considered shapes, exhibits the best structural stability while the tetrahedron has the worst invariably. Furthermore, all the structures of Pt-Pd alloy nanoparticles present Pd-rich in the outmost layer but Pt-rich in the sub-outmost layer. Especially, atomic distribution and chemical short-range order parameter were applied to further characterize the structural features of Pt-Pd alloy nanoparticles. This study provides a significant insight not only into the structural stability of Pt-Pd alloy nanoparticles with different compositions, and particle sizes and shapes but also to the design of bimetallic nanoparticles.

Key words: nanoparticles, structural stability, Monte Carlo simulation

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)