Aun Y(n=1-5)团簇的结构与稳定性研究

摘要

用相对论有效原子实势(RECP)和密度泛函(B3LYP)理论,选择LANL2DZ基组研究了AunY(n=1-5)团簇的各种几何结构及稳定性.结果表明AuY、Au2Y和Au3Y团簇的基态几何构型是平面结构,Au4Y和Au5Y的基态构型是三维结构.通过计算原子平均结合能、二阶差分能量、破碎能量及能级间隙判断AunY(n=1 -5)团簇稳定趋势,结果表明Au3Y是幻数团簇,具有较高的化学稳定性.%The density functional method with relativistic effective core potentials ( RECP) and LANL2DZ basis set are used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of Y-doped gold clusters, Au,Y(n = 1-5). The results indicate that the ground-state structures of AuY, Au2Y and Au3Y clusters are planar form, and they are 3D form for Au4Y and Au5Y clusters . The stability trend for the ground-state structures of Au,Y (n = 1-5) clusters is analyzed in terms of the atomic averaged binding energy ( Eb) , the second-order difference in energy ( Δ2 E),' the fragmentation energy (ΔE) and the energy gap (Eg) between the HOMO and LUMO . The results show that Au3Y cluster is magic cluster with high chemical stability.