中等尺寸硫化锌团簇结构和稳定性(英文)  

Structure and Stability of Medium-sized ZnS Clusters

作　　者：陈红霞[1,2] 王保林[3] 

机构地区：[1]盐城师范学院物理科学与电子技术学院,江苏盐城224002 [2]南京航空航天大学理学院,江苏南京210016 [3]盐城工学院,江苏盐城224003

出　　处：《计算物理》2012年第4期601-610,共10页Chinese Journal of Computational Physics

基　　金：Supported by Natural Science Foundation of Jiangsu Higher Education(No.11KJB140013);National Natural Science Foundation of China(No.10874052,No.11174242)

摘　　要：通过第一性原理方法研究中等尺寸硫化锌团簇(ZnS)n(n=24,28,36,和48)的结构和稳定性.团簇初始结构主要通过手工搭建和从体材料中切割得来.研究表明:对于中等尺寸的团簇,空心的笼状和管状结构能量最低;随着团簇尺寸的增大,洋葱结构能量越来越低.此外,对中等尺寸硫化锌团簇,纤锌矿结构比闪锌矿结构更稳定.说明在小尺寸下,纤锌矿硫化锌结构更稳定.Structure and stability of medium-sized （ZnS） n （ n = 24, 28, 36, and 48） clusters are investigated by using first- principles approaches. A number of starting configurations for structural motifs were generated from handmade construction with chemical intuition and cut from bulk crystal. They are optimized via density functional theory（DFT）. For medium-sized ZnS clusters, cage and tube structures were found the most preferred structural motifs. With increasing size, onion-like structures became more and more stable, which indicating that they are the lowest-energy structures for larger-sized clusters. Furthermore, it shows that WZ bulklike structures are more stable than ZB bulklike structures in medium-sized ZnS clusters.

关 键 词：团簇 稳定性 电子性质 密度泛函理论 

分 类 号：O469[理学—凝聚态物理]