Title :
Structure and stability of small cadmium-carbon clusters: A density functional study of CdCn(n=2−12)
Author :
Wei, Yan ; Dai, Gelin ; Zhang, Qing ; Wang, Ting ; Yang, Guikao ; Zhang, Xinchao
Author_Institution :
Dept. of Aviation Ammunition, Xuzhou Air Force Coll., Xuzhou, China
Abstract :
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.
Keywords :
cadmium compounds; density functional theory; free energy; isomerism; molecular clusters; CdC2-12; CdC6 cluster; cyclic structures; density functional study; electronic properties; free energy difference; n-even clusters; n-odd clusters; near linear isomers; reactive energy; small cadmium-carbon clusters; stability; Cadmium; Carbon; Density functional theory; Geometry; Optimization; Stationary state; CdCn clusters; density fanction theory; electronic properties;
Conference_Titel :
Multimedia Technology (ICMT), 2011 International Conference on
Conference_Location :
Hangzhou
Print_ISBN :
978-1-61284-771-9
DOI :
10.1109/ICMT.2011.6002477
