| 李小军.化学通报,2015,78(11):1053-1056. |
| Au@Gen (n=2-9)团簇的几何结构和电子性质的理论研究 |
| Theoretical Studies of Structure and Electronic Property of theAu@Gen (n=2-9) Clusters |
| 投稿时间：2015-03-23 修订日期：2015-04-24 |
| DOI： |
| 中文关键词: 锗团簇 几何结构 电子性质 密度泛函 |
| 英文关键词:Germanium cluster, Structure, Electronic, property, DFT |
| 基金项目:西安市文理专项(CXY1352WL20, CXY1443WL03)；陕西省教育厅基金(14JK2128)和陕西省自然科学基金(2014JM2046) |
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| 中文摘要: |
| 本文选用密度泛函B3LYP方法在LanL2DZ级别上对Au@Gen+(n=2-9)团簇的几何结构和电子性质进行了系统的理论研究,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,以及这些掺杂团簇的电荷转移方向主要是由金原子转移到锗原子上。此外,我们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。 |
| 英文摘要: |
| Structure and electron property of the Au@Gen (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 Gen framework. Besides, we also provide the simulated IR spectra of the doped clusters for future experimental work. |
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