(AgI)_6团簇的简正模式及其热熔化性质  

Normal modes and melting property of (AgI)_6 cluster

作　　者：陈宏善[1] 刘百幸[1] 李向富[1] 

机构地区：[1]西北师范大学物理与电子工程学院,甘肃兰州730070

出　　处：《西北师范大学学报（自然科学版）》2009年第3期29-32,37,共5页Journal of Northwest Normal University(Natural Science)

基　　金：国家自然科学基金资助项目(10347007);西北师范大学科技创新工程资助项目(NWNU-KJCXGC-03-21)

摘　　要：计算了(AgI)6团簇的简正模式,以简正模式产生初速度,利用分子动力学模拟方法研究了其熔化行为.由于简谐振动向非简谐振动的转变,在各简正模式下团簇有相似的熔化过程.由团簇"正面"与"侧面"的不断轮换解释了在中温区键长涨落与热容的不一致性.In this paper,the melting behavior of（AgI）6 cluster is investigated,using the molecular dynamics simulation technique based on the initial velocity produced by the normal modes.It is found that the melting behavior of（AgI）6 are similar to each other in different normal modes because of the change from simple harmonic vibration to nonsimple harmonic vibration.Meanwhile,the inconsistency between the bond length fluctuation and the heat capacity at middle temperature is interpreted by the continuous change between front face and side face of the cluster.

关 键 词：团簇 简正模式 熔化行为 分子动力学 

分 类 号：O56[理学—原子与分子物理]