金团簇结构和电子性质的密度泛函研究(英文)

Geometries and electronic structures of gold clusters from density functional theory

采用密度泛函理论,研究了Aun(2≤n≤10)团簇的最优结构和电子性质.采用各种不同的拓扑结构进行优化,计算结果显示最优结构都是二维的;在得到的最优结构基础上,进一步研究了其电子性质.结合能的二阶差分,费米能和能隙都显示了奇偶谐振效应.具有偶数个原子的金团簇要比奇数个原子的金团簇稳定,这与金团簇中的电子配对紧密相关.

Geometries and electronic properties of neutral Aun （2≤n≤10） clusters are investigated within the frame of density functional theory （DFT）. All the optimal geometries calculated by us are planar. Odd-even oscillation effect occurs in the second difference of binding energy, Fermi energy and HOMO-LUMO gap. The stabilization of even number clusters is superior to that of odd number clusters,as is due to that in even number gold clusters the values difference of binding energy and HOMO-LUMO Gap are large than those in the odd number clusters. Difference in stabilization firmly correlates to electron-pair effect in gold clusters.