原子与分子物理学报2012，Vol.29Issue(4)：731-738,8.DOI:10.3969/j.issn.1000-0364.2012.04.029
38原子Ni、Pd、Pt团簇异常熔化行为的分子动力学模拟
Molecular dynamical simulations on the abnormal melting properties of Ni38、Pd38 and Pt38 clusters
摘要
Abstract
The melting properties of Ni38、Pd38 and Pt38clusters are systematically investigated by molecular dynamical simulations combined with the Gupta-type many-body potential. We found that for these 38-atom clusters there are no broadening peaks in the heat capacity curve, this melting behavior is substantially different from that in the conventional melting of a cluster where the heat capacity curve exhibits a broadening peak. By analyzing the atomic equivalence indexes the origin of the abnormal melting properties can be attributed to the competition between two dynamical structures (Oh-like and Ih-like) in the process of cluster melting.关键词
Gupta势/团簇/分子动力学/熔化Key words
Gupta potential, cluster, molecular dynamics, melting分类
数理科学引用本文复制引用
孙学贵,段海明..38原子Ni、Pd、Pt团簇异常熔化行为的分子动力学模拟[J].原子与分子物理学报,2012,29(4):731-738,8.基金项目
国家自然科学基金(10864005,11164029) （10864005,11164029）
新疆维吾尔自治区自然科学基金(2011211A008) （2011211A008）
