|
|||||
|
|
| AunPt-阴离子小团簇的量子化学研究 | |
| 引用本文： | 郭建军,杨继先,许生林.AunPt-阴离子小团簇的量子化学研究[J].原子与分子物理学报,2008,25(4):838-842. |
| 作者姓名： | 郭建军 杨继先 许生林 |
| 作者单位： | 1. 西华大学应用物理研究所,成都610039;西华大学材料科学与工程学院,成都610039 2. 西华大学应用物理研究所,成都,610039 3. 西华大学材料科学与工程学院,成都,610039 |
| 摘 要： | 在相对论有效势(RECP)近似下,用基于密度泛函理论(B3LYP)的从头计算方法和LANL2DZ基组,系统研究了阴离子团簇AunPt-(n=1-5)g能的几何构型和电子态,确定了低能量异构体.结果表明.AunPt-团簇的剩余电子改变了中性团簇AunPt的稳定结构,这种影响随团簇体积的增大而减小. |
| 关 键 词： | AunPt-阴离子团簇 几何结构 从头计算方法 |
Quantum-chemical study of small AunPt- cluster anions |
|
| GUO Jian-Jun,YANG Ji-Xian,XU Sheng-Lin.Quantum-chemical study of small AunPt- cluster anions[J].Journal of Atomic and Molecular Physics,2008,25(4):838-842. | |
| Authors: | GUO Jian-Jun YANG Ji-Xian XU Sheng-Lin |
| Institution: | Institute of Applied Physics, Xihua University |
| Abstract: | Platinum-doped gold cluster anions, AunPt- (n=1-5),were investigated using ab initio method based on density-functional theory (B3LYP) with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible stable geometrical configurations with their electronic states are determined. Several lower lying structures are obtained. Our results show that the one excess electron is strong enough to modify the known growth pattern of the neutral AunPt clusters, and indicate that the larger the AunPt cluster is, smaller the distortions by the one excess electron are. |
| Keywords: | Au-Pt- cluster anions Geometrical configuration Ab initio method |
| 本文献已被 维普 万方数据 等数据库收录！ | |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 | |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 | |