中等尺寸ZnSe团簇结构稳定性和电子性质研究

Study on Structural Stabilities and Electronic Properties of Medium Size ZnSe Clusters

摘要:

文章研究了中等尺寸的(ZnSe)n（n=24，28，36，48）团簇的结构稳定性和电子性质。通过手工搭建和从体材料中切割得到团簇构型，并参考了其它II-IV族团簇的一些低能结构。使用DMol软件包进行结构优化和能量计算。研究结果表明，中等尺寸的(ZnSe)n团簇，当n=24，28，和36时，笼状和管状结构的能量最低；当n=48时，纤锌矿（WZ）体材料结构的能量最低；笼状结构、管状结构具有相对较大的HOMO-LUMO能隙，而洋葱结构和WZ体材料结构的能隙相对较小。

Abstract:

Structural stabilities and electronic properties of medium sized (ZnSe)n（n = 24, 28, 36, and 48）clusters are investigated in this paper. The starting configurations are generated by handmade construction or cutting from bulk material. Some low-energy structures of other II-IV clusters are also considered. The structure optimizations and energy calculations were performed using DMoL package. The results show that the energies of tubular and cage structures are the lowest when n=24, 28, and 36, and the energy of wurtzite (WZ) bulk material is the lowest when n=48. The tubular and cage structures have relatively large HOMO-LUMO gaps, whereas for the onion-like structures and the WZ bulk materials, their energy gaps are smaller than those of the cage and tube structures.