AgCl团簇结构的研究

The stable structures of (AgCl)_n clusters

利用遗传算法结合经验势,研究了(AgCl)n(n≤15)团簇的稳定结构.结果表明,当n<4时,(AgCl)n团簇的稳定结构为单环;当n>4时,(AgCl)n团簇的稳定结构均为密堆结构;从n=13起,(AgCl)n团簇结构从有序变为无序.反映出(AgCl)n团簇成键主要以离子键为主,并具有共价键的特点.(AgCl)n(n=4,6,8,9,13)的结构较为稳定.

The stable structures of（AgCl）n （n≤15）clusters are studied by using an empirical pair potential and genetic algorithm. The calculation shows that the stable structures of （AgCl）n （n〈4） clusters are single ring; and the stable structures of （AgCl）n （n≥4） are generally close packed; from n = 13, the stable structures of （AgCl）n become disorder. The results reflect that the chemical bond in （AgCl）n clusters is ionic bond with covalent character. The structures of （AgCl）n （n= 4,6,8,9,13） are specially stable.