摘要
采用密度泛函的广义梯度近似(GGA)下的BLYP方法,对带电Agn(n=2～6)团簇的几何结构进行了优化,结果表明Ag2～Ag5团簇为平面结构,从Ag6团簇开始出现三维立体结构.
The first principles calculations based on density functional theo ry（DFT） are performed to study the geometric structure of charged Agn cluster s （n=2～6）.The result indicated the charged siliver clusters are planar struct ure when n≤5 and three-dimension structure from Ag6.
出处
《华北水利水电学院学报》
2011年第3期146-147,共2页
North China Institute of Water Conservancy and Hydroelectric Power
基金
国家青年科学基金项目(10947162)
关键词
密度泛函
银团簇
几何结构
Density Functional Theory
silver clusters
geometric structure
