Au@Gen (n=2-9)团簇的几何结构和电子性质的理论研究

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。

Theoretical Studies of Structure and Electronic Property of theAu@Gen (n=2-9) Clusters

Structure and electron property of the Au@Ge_n (n=2-9) clusters were systemically studied using the density functional theory methods (DFT-B3LYP), together with the double-z LanL2DZ basis set. Many properties were considered, including the equilibrium geometries, binding energies, HOMO-LUMO gaps and charge transfer, etc. The results show that the doped clusters are gradually to form the three-dimensional structures along with the increasing Ge atoms, and the Au@Ge₇ and Au@Ge₉ clusters are more stable. Natural population analysis shows that the charges always transfer from the Au atom to the Ge_n framework. Besides, we also provide the simulated IR spectra of the doped clusters for future experimental work.