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用遗传算法结合经验势搜索了(AgCl)_n(n=2～12)团簇的可能稳定结构,并用微正则分子动力学方法研究了它们的熔化行为.(AgCl)_n团簇的稳定结构主要以四元环和六元环相接的笼状结构为主.基态结构的熔化行为:(AgCl)_n(n=9～12)与一般原子团簇的熔化行为相类似;(AgCl)_7在熔化前较大温度范围内发生正侧面轮换;(AgCl)_8在129K时转变为双层八元环结构,也存在正侧面轮换现象.能量较高的异构体在熔化之前均转变为基态结构,按照基态结构的熔化模式熔化.
The possible stable structures of (AgCl) _n (n = 2 ~ 12) clusters were searched by genetic algorithm and empirical potential, and their melting behaviors were studied by using the method of micro-regular molecular dynamics.The stable structure of (AgCl) _n clusters (AgCl) _n (n = 9 ~ 12) is similar to the melting behavior of general atom clusters; the melting behavior of (AgCl) _7 during melting (AgCl) _8 changes to a double-decker eight-membered ring structure at 129K, and there is also a positive lateral rotation phenomenon.When the higher energy isomers are transformed into the ground state structure before melting, Melt according to the melting mode of the ground state structure.