中国物理B ›› 2008, Vol. 17 ›› Issue (7): 2478-2483.doi: 10.1088/1674-1056/17/7/022

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

楚合营, 刘朝霞, 邱国莉, 孔德国, 武四新, 李蕴才, 杜祖亮   

  1. Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China
  • 收稿日期:2007-04-29 修回日期:2008-02-15 出版日期:2008-07-09 发布日期:2008-07-09
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 90306010 and 20371015) and the Program for New Century Excellent Talents in University, Chinese Ministry of Education (Grant No NCET-04-0653).

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

Chu He-Ying(楚合营), Liu Zhao-Xia(刘朝霞), Qiu Guo-Li(邱国莉), Kong De-Guo(孔德国), Wu Si-Xin(武四新), Li Yun-Cai (李蕴才)†, and Du Zu-Liang(杜祖亮)   

  1. Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China
  • Received:2007-04-29 Revised:2008-02-15 Online:2008-07-09 Published:2008-07-09
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 90306010 and 20371015) and the Program for New Century Excellent Talents in University, Chinese Ministry of Education (Grant No NCET-04-0653).

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摘要： The lowest-energy structures and the electronic properties of Cd$_{n}$S$_{n}$ ($n=1-8$) clusters have been studied by using density-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 Cd$_{2}$S$_{2}$ and Cd$_{3}$S$_{3}$ rings. Compared to the previous reports, we have found the more stable structures for Cd$_{n}$S$_{n}$($n=7,8$). Calculations show that the magic numbers of Cd$_{n}$S$_{n}$ ($n=1-8$) clusters are $n=3$ and 6. As cluster size increases, the properties of Cd$_{n}$S$_{n}$ 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.

Abstract: The lowest-energy structures and the electronic properties of Cd$_{n}$S$_{n}$ ($n=1-8$) clusters have been studied by using density-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 Cd$_{2}$S$_{2}$ and Cd$_{3}$S$_{3}$ rings. Compared to the previous reports, we have found the more stable structures for Cd$_{n}$S$_{n}$($n=7,8$). Calculations show that the magic numbers of Cd$_{n}$S$_{n}$ ($n=1-8$) clusters are $n=3$ and 6. As cluster size increases, the properties of Cd$_{n}$S$_{n}$ 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.

Key words: GGA, DMol$^{3}$, energy gap, binding energy

中图分类号:  (Spectroscopy and geometrical structure of clusters)

  • 36.40.Mr
33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 36.40.Cg (Electronic and magnetic properties of clusters)