Local structure changes of Cu55 cluster during heating

• 来源期刊: 中国物理（英文版）
• 关键词: cluster molecular dynamics computer simulation surface
• 年，卷（期）: 2007,（1）
• 页码范围: 77-82
• 页数: 6页
• 语种: 英文

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.