摘要
采用密度泛函的广义梯摩近似（GGA）下的BLYP方法，对中性Agn（n=2～12）团簇的几何结构进行了优化．结果表明：Ag2～Ag6团簇为平面结构，从Ag7团簇开始出现三维立体结构；同时发现三角形和畸变的五角双锥为中性银团簇结构的生长基础．
The first principles calculations based on density functional theory （DFT） are performed to study the geometric structure of neutral Agn clusters （n = 2 - 12）. The results indicat that, neutral siliver clusters are planar structure when n ≤ 6, and three-dimension structure from Ag7 to Ag12 ,and the structure of Ag7 cluster is the base of the Ag10 ,Agn and Ag12 clusters.
出处
《华北水利水电学院学报》
2008年第4期105-106,109,共3页
North China Institute of Water Conservancy and Hydroelectric Power
关键词
密度泛函
银团簇
几何结构
density functional theory
silver clusters
geometric structure
