Chin. Phys. B, 2008, Vol. 17(7): 2478-2483    DOI: 10.1088/1674-1056/17/7/022
 ATOMIC AND MOLECULAR PHYSICS Prev   Next

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

Chu He-Ying, Liu Zhao-Xia, Qiu Guo-Li, Kong De-Guo, Wu Si-Xin, Li Yun-Cai, Du Zu-Liang
Key Laboratory of Special Functional Materials, Henan University, Kaifeng 475001, China
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.
Keywords:  binding energy      GGA      DMol$^{3}$      energy gap
Received:  29 April 2007      Revised:  15 February 2008      Published:  09 July 2008
 PACS: 36.40.Mr (Spectroscopy and geometrical structure of clusters) 31.15.E- 33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy) 36.40.Cg (Electronic and magnetic properties 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).