| PdnY(n=1-5)团簇的密度泛函研究 |
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| 引用本文： | 郭建军.PdnY(n=1-5)团簇的密度泛函研究[J].西华大学学报(自然科学版),2007,26(4):78-82. |
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| 作者姓名： | 郭建军 |
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| 作者单位： | 西华大学应用物理研究所,四川,成都,610039 |
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| 摘 要： | 在相对论有效原子实势近似下,用密度泛函方法(B3L YP/ANL2DZ)计算了二元合金团簇PdnY(n=1-5)可能的几何构型和对应的电子态,得到一系列稳定异构体的结构参数、电子态、能量和谐振频率.用最高占据轨道(HOMO)与最低空轨道(LUMO)之间的能级间隙描述团簇的稳定性,Pd2Y团簇的能级间隙最大,PdY团簇的能级间隙最小.Pd-Y相互作用改变了纯钯团簇的几何构形和稳定性.计算结果有助于系统研究Pd-Y体系的物理化学性质.
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| 关 键 词： | 密度泛函方法 几何构形 Pd-Y团簇 二金属团簇 |
| 文章编号： | 1673-159X(2007)04-0078-05 |
| 修稿时间： | 2007年4月12日 |
Study of Density Functional for PdnY(n = 1-5) Clusters |
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| GUO Jian-jun.Study of Density Functional for PdnY(n = 1-5) Clusters[J].Journal of Xihua University:Natural Science Edition,2007,26(4):78-82. |
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| Authors: | GUO Jian-jun |
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| Abstract: | The geometries of the lowest-lying isomers for PdnY(n=1-5) clusters were investigated using the density-functional method B3LYP with relativistic effective core potentials(RECP) and the LANL2DZ basis set.The HOMO-LUMO gap is used to characterize the cluster stability.Large HOMO-LUMO gap is found for Pd2Y with triangular structure,while it is much small in the PdY cluster.The results show that the palladium-yttrium interaction is strong enough to modify the known pattern and stability of bare palladium clusters.This information will be useful for a systematical understanding of the physicochemical properties of the Pd-Y system. |
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| Keywords: | density-functional method geometrical configuration Pd-Y clusters bimetallic clusters |
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