Density-functional study of structures and electronic properties of Cadmium Sulfide Clusters

摘要

The lowest-energy structures and electronic properties of (CdS)n (n=1-8) clusters have been studied by using density-functional theory simulating package DMol3 with the generalized gradient approximation. Ringlike structures have been found to be the lowest-energy configurations in the case of the smaller calculated clusters at n=2 and 3, and three dimensional spheroid configurations for the larger ones at n=4-8. The three dimensional structures may be imagined as being built from the (CdS)2 and (CdS)3 rings. Calculations show that the magic numbers of (CdS)n (n=l-8) clusters are n=3 and 6. As cluster size increases, the properties of (CdS)n clusters trend to bulkltke properties in binding energy per CdS unit and Mul liken atomic charge, comparing with the calculated results of the wurtzite and zinc blende CdS within the same simulating parameters.