Mo_n(n=2～12)团簇的基态结构及其稳定性

Ground-state structure and stabilities of Mo_n(n=2～12) clusters

从第一性原理出发,对Mon(n=2～12)团簇的最低能量结构和电子性质进行了研究.计算结果表明,Mon的最低能量结构可以看成是在Mon-1的基础上戴帽一个Mo原子生长而成.综合团簇的平均结合能和能隙可知,n=3,6,8,10时团簇的基态稳定性较高.

The geometric configuration and electronic structure of Mo. （n = 2- 12） clusters have been studied by using density functional theory. The results indicated that the lowest energy structure of Mon cluster may be seen as the Mon-1 elustercapping one Mo atom. The calculated results on the averaged binding energy and the HOMO - LUMO gap of the Mon （n=2-12） clusters indicate that the relative stabilities of Mo3 ,Mo6 ,Mo8 and Mo10are stronger than clusters of other sizes.