ZnSe小团簇结构稳定性和电子性质研究

文章研究了小尺寸的(ZnSe)n团簇(n=2-16)的结构和电子性质.通过手工搭建得到团簇结构,用DMol软件包进行结构优化和能量计算,最后分析计算结果 .研究结果表明,对于n=2-4,平面环状结构的能量最低;对于n=5,非平面环状结构的能量最低;对于n=6-12,空心笼状结构的能量最低;对于n=13,核-壳笼状结构的能量最低;对于n=14-16,依旧是空心笼状结构的能量最低.通过分析(ZnSe)_n团簇(n=2-16)的电子性质,我们可以得到,(ZnSe)_9团簇、(ZnSe)_(12)团簇具有很好的稳定性.

Research on the structural stabilities and electronic properties of small size ZnSe clusters

Structural stabilities and electronic properties of small size (ZnSe)n (n=2-16) clusters are investigated in this paper. The structures of (ZnSe)n (n=2-16) clusters are generated by handmade construction. DMol package is used to proceed structural optimization and energetic calculation. Finally, the calculated results are analyzed. The results show that for planar ring structures have the lowest energies for n=2-4. While for n=5, nonplanar ring structure has the lowest energy. For n=6-12, hollow cage structures have the lowest energies. For n=13, core-shell cage structure has the lowest energy. For n=14-16, hollow cage structures have the lowest energies. (ZnSe)9 and (ZnSe)12 clusters are found to be stable by analyzing electronic properties of (ZnSe)n (n=2-16) clusters.