1673-159X

CN 51-1686/N

AunY(n=1-5)团簇的结构与稳定性研究

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

  • 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。

     

    Abstract: 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.

     

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