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.
出处
《西北师范大学学报（自然科学版）》
CAS
北大核心
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)
关键词
团簇
简正模式
熔化行为
分子动力学
cluster
normal mode
melting behavior
molecular dynamics
