Structure and stability of small cadmium-carbon clusters: A density functional study of CdCn(n=2#x2212;12)

摘要

We have studied the structures and electronic properties of CdCn(n=2−12) using the density functional theory. We have found that the linear isomers or near linear isomers are most stable for CdCn(n≤9) clusters with the exception of CdC6 cluster and the cyclic structures have the lowest energy for CdCn(n=6,10−12)clusters. The reactive energy and the free energy difference of Cn+Cd→CdCn display that the n-even clusters are more stable than the n-odd ones.