A molecular dynamics study of the structural change differences between Au225 and Au369 clusters on MgO surfaces at low temperature

doi:10.1088/1674-1056/21/3/033601

中国物理B ›› 2012, Vol. 21 ›› Issue (3): 33601-033601.doi: 10.1088/1674-1056/21/3/033601

张林¹,王绍青²,陈难先³

收稿日期:2011-07-23 修回日期:2011-10-17 出版日期:2012-02-15 发布日期:2012-02-15
通讯作者: 张林,zhanglin@imp.neu.edu.cn E-mail:zhanglin@imp.neu.edu.cn

A molecular dynamics study of the structural change differences between Au₂₂₅ and Au₃₆₉ clusters on MgO surfaces at low temperature

Zhang Lin(张林)^a)†, Wang Shao-Qing(王绍青)^b), and Chen Nan-Xian(陈难先)^c)

a. Institute of Materials Physics and Chemistry, College of Science, Northeastern University, Shenyang 110004, China;
b. Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;
c. Physics of Department, Tsinghua University, Beijing 100084, China

Received:2011-07-23 Revised:2011-10-17 Online:2012-02-15 Published:2012-02-15
Contact: Zhang Lin,zhanglin@imp.neu.edu.cn E-mail:zhanglin@imp.neu.edu.cn
Supported by:
Project supported by the State Key Development Program for Basic Research of China (Grant No. 2011CB606403), the Fundamental Research Foundations for the Central Universities, China (Grant No. N90405001), and the National Natural Science Foundation of China (Grant No. 51171044).

摘要/Abstract

Abstract: The differences in structural change between Au₂₂₅ and Au₃₆₉ clusters with their (111) facets supported on MgO(100) surfaces at 5 K are studied by using molecular-dynamics simulations with the atomic interchange potentials of the Au/MgO interface. The parameters are obtained from the ab initio energies using the Chen-Möbius inversion method. Analyses of the pair distribution functions show that the two Au clusters use different deformation processes to adjust the distances between the interface atoms, owing to the misfit between the atom distances among the clusters and the substrates. The local structural changes are identified by atomic density profiles.

Key words: interfaces, nanostructures, computer modelling and simulation, molecular dynamics

中图分类号: (Phase transitions in clusters)

36.40.Ei

31.15.xv (Molecular dynamics and other numerical methods) 07.05.Tp (Computer modeling and simulation) 64.60.an (Finite-size systems)

张林, 王绍青, 陈难先. [J]. 中国物理B, 2012, 21(3): 33601-033601.

Zhang Lin(张林), Wang Shao-Qing(王绍青), and Chen Nan-Xian(陈难先) . A molecular dynamics study of the structural change differences between Au₂₂₅ and Au₃₆₉ clusters on MgO surfaces at low temperature[J]. Chin. Phys. B, 2012, 21(3): 33601-033601.

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A molecular dynamics study of the structural change differences between Au₂₂₅ and Au₃₆₉ clusters on MgO surfaces at low temperature

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