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论文摘要

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

作者:陈红霞(盐城师范学院新能源与电子工程学院);巢丽洁(盐城师范学院新能源与电子工程学院)

Author:CHEN Hong-Xia(College of New Energy and Electronic Engineering, Yancheng Teachers University);CHAO Li-Jie(College of New Energy and Electronic Engineering, Yancheng Teachers University)

收稿日期:2017-06-24          年卷(期)页码:2017,54(6):1250-1256

期刊名称:四川大学学报: 自然科学版

Journal Name:Journal of Sichuan University (Natural Science Edition)

关键字:团簇;结构;电子性质;密度泛函理论

Key words:Cluster , Structure; Electronic property , Density functional theory

基金项目:国家自然科学基金

中文摘要

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。

英文摘要

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.

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