Au_nY(n=1-5)团簇的结构与稳定性研究  

Structure and Stability of Au_nY(n=1-5) Clusters

作　　者：刘畅[1] 金容[1] 黄燕[1] 魏成富[1,2] 郭建军[1] 

机构地区：[1]西华大学材料科学与工程学院,四川成都610039 [2]绵阳师范学院,四川绵阳621000

出　　处：《西华大学学报（自然科学版）》2011年第5期54-56,共3页Journal of Xihua University:Natural Science Edition

基　　金：四川省教育厅基金(10ZA060)

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、Au2 Y和Au3 Y团簇的基态几何构型是平面结构,Au4 Y和Au5 Y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,AunY（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 AunY（n = 1-5） clusters is analyzed in terms of the atomic averaged binding energy（Eb）,the second-order difference in energy（Δ2E）,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.

关 键 词：密度泛函理论 有效原子实势 金-钇团簇 结构 稳定性 

分 类 号：O562[理学—原子与分子物理]