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.
Received: 29 April 2007
Revised: 15 February 2008
Accepted manuscript online:
PACS:
36.40.Mr
(Spectroscopy and geometrical structure of clusters)
Fund: 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).
Cite this article:
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) First-principles study of structures and electronic properties of cadmium sulfide clusters 2008 Chin. Phys. B 17 2478
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