First-principles study of structures and electronic properties of cadmium sulfide clusters  

作　　者：楚合营 刘朝霞 邱国莉 孔德国 武四新 李蕴才 杜祖亮 

机构地区：[1]Key Laboratory of Special Functional Materials,Henan University

出　　处：《Chinese Physics B》2008年第7期2478-2483,共6页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos 90306010 and 20371015);the Program for New Century Excellent Talents in University,Chinese Ministry of Education (Grant No NCET-04-0653)

摘　　要：The lowest-energy structures and the electronic properties of CdnSn （n = 1 - 8） clusters have been studied by using denslty-functional theory simulating package DMol^3 in the generalized gradient approximation （GGA）. The ring-like structures are the lowest-energy configurations for n = 2, 3 and the three-dimensional spheroid configurations for n = 4 - 8. The three-dimensional structures may be considered as being built from the Cd2S2 and Cd3S3 rings. Compared to the previous reports, we have found the more stable structures for CdnSn（n = 7, 8）. Calculations show that the magic numbers of CdnSn （n = 1-8） clusters are n = 3 and 6. As cluster size increases, the properties of CdnSn clusters tend to bulk-like ones in binding energy per CdS unit and Mulliken atomic charge, obtained by comparing with the calculated results of the wurtzite and zinc blende CdS for the same simulating parameters.The lowest-energy structures and the electronic properties of CdnSn （n = 1 - 8） clusters have been studied by using denslty-functional theory simulating package DMol^3 in the generalized gradient approximation （GGA）. The ring-like structures are the lowest-energy configurations for n = 2, 3 and the three-dimensional spheroid configurations for n = 4 - 8. The three-dimensional structures may be considered as being built from the Cd2S2 and Cd3S3 rings. Compared to the previous reports, we have found the more stable structures for CdnSn（n = 7, 8）. Calculations show that the magic numbers of CdnSn （n = 1-8） clusters are n = 3 and 6. As cluster size increases, the properties of CdnSn clusters tend to bulk-like ones in binding energy per CdS unit and Mulliken atomic charge, obtained by comparing with the calculated results of the wurtzite and zinc blende CdS for the same simulating parameters.

关 键 词：GGA DMol^3 energy gap binding energy 

分 类 号：O614.242[理学—无机化学]