中国物理B ›› 2009, Vol. 18 ›› Issue (11): 4955-4959.doi: 10.1088/1674-1056/18/11/056

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Surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets

文玉华1, 张杨1, 朱梓忠1, 孙世刚2   

  1. (1)Department of Physics, and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China; (2)State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
  • 收稿日期:2009-01-13 修回日期:2009-03-05 出版日期:2009-11-20 发布日期:2009-11-20
  • 基金资助:
    Project supported by the International Science \& Technology Cooperation Project of China (Grant No 2007DFA40890), the National Natural Science Foundation of China (Grant Nos 10702056 and 10774124), and the Program for New Century Excellent Talents in Fujian Province University, China.

Surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets

Wen Yu-Hua(文玉华)a),Zhang Yang(张杨)a), Zhu Zi-Zhong(朱梓忠)a)†, and Sun Shi-Gang(孙世刚)b)‡   

  1. a Department of Physics, and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China; b State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
  • Received:2009-01-13 Revised:2009-03-05 Online:2009-11-20 Published:2009-11-20
  • Supported by:
    Project supported by the International Science \& Technology Cooperation Project of China (Grant No 2007DFA40890), the National Natural Science Foundation of China (Grant Nos 10702056 and 10774124), and the Program for New Century Excellent Talents in Fujian Province University, China.

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摘要： This paper uses a molecular static approach with a many-body potential to investigate the surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets such as 210, 310, 410, 520 and 730. It mainly focuses on the effect of crystal size and surface Miller index on these characteristics. The results show that the surface energy and dangling bond density increase with decreasing diameter of tetrahexahedral nanocrystals and generally show an order of 210 > 730 > 520 > 310 > 410. However, this order is not valid at crystal sizes below 7~nm or so. The results of corresponding surfaces are also presented for comparison.

Abstract: This paper uses a molecular static approach with a many-body potential to investigate the surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets such as {210}, {310}, {410}, {520} and {730}. It mainly focuses on the effect of crystal size and surface Miller index on these characteristics. The results show that the surface energy and dangling bond density increase with decreasing diameter of tetrahexahedral nanocrystals and generally show an order of {210} > {730} > {520} > {310} > {410}. However, this order is not valid at crystal sizes below 7 nm or so. The results of corresponding surfaces are also presented for comparison.

Key words: nanocrystal, surface energy, dangling bond, molecular static calculation

中图分类号:  (Nanocrystals)

  • 61.46.Hk
68.35.Md (Surface thermodynamics, surface energies) 71.55.Ak (Metals, semimetals, and alloys)