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)‡
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
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.
Received: 13 January 2009
Revised: 05 March 2009
Accepted manuscript online:
Fund: 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.
Cite this article:
Wen Yu-Hua(文玉华),Zhang Yang(张杨), Zhu Zi-Zhong(朱梓忠), and Sun Shi-Gang(孙世刚) Surface energetic and bonding characteristics of tetrahexahedral platinum nanocrystals enclosed by high-index facets 2009 Chin. Phys. B 18 4955
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