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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 |
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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.
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Received: 23 July 2011
Revised: 17 October 2011
Accepted manuscript online:
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PACS:
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36.40.Ei
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(Phase transitions in clusters)
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31.15.xv
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(Molecular dynamics and other numerical methods)
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07.05.Tp
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(Computer modeling and simulation)
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64.60.an
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(Finite-size systems)
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| Fund: 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). |
Corresponding Authors:
Zhang Lin,zhanglin@imp.neu.edu.cn
E-mail: zhanglin@imp.neu.edu.cn
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Cite this article:
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 2012 Chin. Phys. B 21 033601
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