AuGe_n^+(n=2～9)团簇的几何结构和电子性质的理论研究

Theoretical Study on Structures and Electronic Properties of AuGe_n^+(n=2～9) Clusters

本文选用密度泛函B3LYP方法在Lan L2DZ基组上对Au Gen+(n=2~9)团簇的几何结构和电子性质进行了理论研究,其中包括结构优化、平均键能、HOMO-LUMO能隙和电荷转移等。结果表明,随着锗原子数的不断增加,这些掺杂团簇逐渐形成了三维立体结构,并发现Au Ge7+和Au Ge9+两个掺杂团簇是相对稳定的,而且这些掺杂团簇的电荷转移主要是由金原子到锗原子骨架上。此外,还模拟了这些掺杂团簇的红外光谱,为以后实验研究提供有价值的理论参考。

Structures and electron properties including the equilibrium geometries,binding energies,HOMOLUMO gaps and charge transfer,etc. of Au Gen＋（ n = 2 ~ 9） clusters were studied using DFT-B3 LYP together with the double-ζ Lan L2 DZ basis set. The results showed that the 3D structures of doped clusters are gradually formed along with increasing Ge atoms,and Au Ge7＋and Au Ge9＋clusters are more stable. Natural population analysis showed that the charges always transfer from the Au atom to the Genframework. Besides,the simulated IR spectra of the doped clusters were also provided for future experimental work.