中国物理B ›› 2008, Vol. 17 ›› Issue (7): 2621-2626.doi: 10.1088/1674-1056/17/7/045

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

The elastic properties and energy characteristics of Au nanowires: an atomistic simulation study

刘珊珊, 文玉华, 朱梓忠   

  1. Department of Physics, and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China
  • 收稿日期:2007-11-01 修回日期:2007-12-04 出版日期:2008-07-09 发布日期:2008-07-09
  • 基金资助:
    Project support by the National 973 Project of China (Grant No 2006CB605102), the National Natural Science Foundation of China (Grant No 10702056), and Program for New Century Excellent Talents in Fujian Province University, China (NCETFJ).

The elastic properties and energy characteristics of Au nanowires: an atomistic simulation study

Liu Shan-Shan(刘珊珊), Wen Yu-Hua(文玉华)†, and Zhu Zi-Zhong(朱梓忠)   

  1. Department of Physics, and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China
  • Received:2007-11-01 Revised:2007-12-04 Online:2008-07-09 Published:2008-07-09
  • Supported by:
    Project support by the National 973 Project of China (Grant No 2006CB605102), the National Natural Science Foundation of China (Grant No 10702056), and Program for New Century Excellent Talents in Fujian Province University, China (NCETFJ).

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摘要： This paper have performed molecular static calculations with the quantum corrected Sutten--Chen type many body potential to study size effects on the elastic modulus of Au nanowires with [100], [110] and [111] crystallographic directions, and to explore the preferential growth orientation of Au nanowires. The main focus of this work is the size effects on their surface characteristics. Using the common neighbour analysis, this paper deduces that surface region approximately consists of two layer atoms. Further, it extracts the elastic modulus of surface, and calculate surface energy of nanowire. The results show that for all three directions the Young's modulus of nanowire increases as the diameter increases. Similar trend has been observed for the Young's modulus of surface. However, the atomic average potential energy of nanowire shows an opposite change. Both the potential and surface energy of [110] nanowire are the lowest among all three orientational nanowires, which helps to explain why Au nanowires possess a [110] preferred orientation during the experimental growth proceeds.

Abstract: This paper have performed molecular static calculations with the quantum corrected Sutten--Chen type many body potential to study size effects on the elastic modulus of Au nanowires with [100], [110] and [111] crystallographic directions, and to explore the preferential growth orientation of Au nanowires. The main focus of this work is the size effects on their surface characteristics. Using the common neighbour analysis, this paper deduces that surface region approximately consists of two layer atoms. Further, it extracts the elastic modulus of surface, and calculate surface energy of nanowire. The results show that for all three directions the Young's modulus of nanowire increases as the diameter increases. Similar trend has been observed for the Young's modulus of surface. However, the atomic average potential energy of nanowire shows an opposite change. Both the potential and surface energy of [110] nanowire are the lowest among all three orientational nanowires, which helps to explain why Au nanowires possess a [110] preferred orientation during the experimental growth proceeds.

Key words: nanowire, elastic modulus, size effect, molecular static approach

中图分类号:  (Mechanical properties of nanoscale systems)

  • 62.25.-g
62.20.D- (Elasticity) 68.35.Md (Surface thermodynamics, surface energies) 71.15.-m (Methods of electronic structure calculations) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)