中国物理B ›› 2007, Vol. 16 ›› Issue (1): 77-82.doi: 10.1088/1009-1963/16/1/014

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Local structure changes of Cu55 cluster during heating

张林, 张彩碚, 祁阳   

  1. College of Science, Northeastern University, Shenyang 110004, China
  • 收稿日期:2006-03-31 修回日期:2006-07-24 出版日期:2007-02-01 发布日期:2007-02-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 50572013) and the National Basic Research Program of China (Grant No 2006CB605103).

Local structure changes of Cu55 cluster during heating

Zhang Lin(张林), Zhang Cai-Bei(张彩碚)† , and Qi Yang(祁阳)   

  1. College of Science, Northeastern University, Shenyang 110004, China
  • Received:2006-03-31 Revised:2006-07-24 Online:2007-02-01 Published:2007-02-01
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 50572013) and the National Basic Research Program of China (Grant No 2006CB605103).

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摘要： The structural relaxation of a cluster containing 55 atoms at elevated temperatures is simulated by molecular dynamics. The interatomic interactions are given by using the embedded atom method (EAM) potential. By decomposing the peaks of the radial distribution functions (RDFs) according to the pair analysis technique, the local structural patterns are identified for this cluster. During increasing temperature, structural changes of different shells determined by atom density profiles result in an abrupt increase in internal energy. The simulations show how local structural changes can strongly cause internal energy to change accordingly.

Abstract: The structural relaxation of a cluster containing 55 atoms at elevated temperatures is simulated by molecular dynamics. The interatomic interactions are given by using the embedded atom method (EAM) potential. By decomposing the peaks of the radial distribution functions (RDFs) according to the pair analysis technique, the local structural patterns are identified for this cluster. During increasing temperature, structural changes of different shells determined by atom density profiles result in an abrupt increase in internal energy. The simulations show how local structural changes can strongly cause internal energy to change accordingly.

Key words: cluster, molecular dynamics, computer simulation, surface

中图分类号:  (Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))

  • 61.46.Bc
36.40.Mr (Spectroscopy and geometrical structure of clusters) 61.20.Ja (Computer simulation of liquid structure) 61.20.Lc (Time-dependent properties; relaxation) 61.72.Bb (Theories and models of crystal defects) 61.85.+p (Channeling phenomena (blocking, energy loss, etc.) ?)