论文部分内容阅读
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。
In this paper, the geometrical and electronic properties of Au Gen + (n = 2 ~ 9) clusters have been investigated by density functional B3LYP method on a Lan L2DZ basis, including structure optimization, average bond energy, HOMO-LUMO energy gap And charge transfer. The results show that with the increase of the number of germanium atoms, these doping clusters gradually formed a three-dimensional structure and found that the two doped clusters Au Ge7 + and Au Ge9 + are relatively stable, and the charges of these doped clusters The transfer is mainly from the gold atom to the germanium skeleton. In addition, the infrared spectra of these doped clusters were also simulated, which provided valuable theoretical references for the future experimental research.