| Au_nM(M=Ni,Pd)小团簇的稳定性与电子亲和能(英文) |
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| 引用本文： | 郭建军,杨继先.Au_nM(M=Ni,Pd)小团簇的稳定性与电子亲和能(英文)[J].西华大学学报(自然科学版),2010,29(2):87-89. |
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| 作者姓名： | 郭建军 杨继先 |
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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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| 基金项目： | supported by the Research Foundation offered by Education Department of Sichuan Province,China(grant No.2006B042) |
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| 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,研究了团簇AunM(M=Ni,Pd)(n=1-5)阴离子的稳定性和电子亲和能。结果表明,AunM-(M=Ni,Pd)团簇的能级间隙和AunNi团簇的电子亲和能都随Au原子数的增加表现出奇-偶振荡性.
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| 关 键 词： | 团簇阴离子 几何结构 密度泛函方法 |
Stability and Electron Affinity of Small Au_nM(M=Ni,Pd) Clusters |
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| GUO Jian-jun,YANG Ji-xian.Stability and Electron Affinity of Small Au_nM(M=Ni,Pd) Clusters[J].Journal of Xihua University:Natural Science Edition,2010,29(2):87-89. |
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| Authors: | GUO Jian-jun YANG Ji-xian |
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| Affiliation: | GUO Jian-jun,YANG Ji-xian(Institute of Applied Physics,Xihua University,Chengdu 610039 China) |
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| Abstract: | The stability trend and EA of the AunM- (M=Ni,Pd) clusters with n=1-5 are investigated using the density functional method B3LYP and LANL2DZ basis set based on the approximation of relativistic effective core potentials (RECP). The results obtained show that the HOMO-LUMO gaps of AunM- (M=Ni,Pd) clusters and EA of AunNi clusters exhibit odd-even oscillations with the increase in the number of gold atoms. |
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| Keywords: | cluster anion geometrical configuration density functional method |
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