| Aun（n=1-6）团簇的密度泛函理论研究 |
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| 引用本文： | 薛光法,孙吉祥,李文佐,宫宝安. Aun（n=1-6）团簇的密度泛函理论研究[J]. 烟台大学学报(自然科学与工程版), 2008, 21(4): 261-265 |
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| 作者姓名： | 薛光法 孙吉祥 李文佐 宫宝安 |
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| 作者单位： | 烟台大学化学生物理工学院,山东,烟台,264005 |
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| 摘 要： | 应用密度泛函理论（DFT）方法中的B3LYP与BPW91方法，对Aun（n=1-16）团簇的中性分子、阴离子、阳离子的可能几何构型进行了优化，并计算了它们的结合能、结合能的二阶差分、HOMO1-LUMO能隙、电离能和电子亲和能．研究结果表明：含7个以内金原子的团簇倾向于形成二维结构，各类粒子都表现出奇偶震荡效应．
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| 关 键 词： | 金团簇 DFT 平衡构型 |
Theoretical Study on Aun (n = 1-6) with Density Functional Theory |
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| XUE Guang-fa,SUN Ji-xiang,LI Wen-zuo,GONG bao-an. Theoretical Study on Aun (n = 1-6) with Density Functional Theory[J]. Journal of Yantai University(Natural Science and Engineering edirion), 2008, 21(4): 261-265 |
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| Authors: | XUE Guang-fa SUN Ji-xiang LI Wen-zuo GONG bao-an |
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| Affiliation: | ( Chemistry＂ and Biology. College, Yantai University, Yantai 264005,China) |
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| Abstract: | Geometries and electronic properties of neutral, anion, cation of Aun（ n = 1-6） cluster are investigated by two methods of density functional theory （DFF） B3LYP and BPW91. All the optimal geometries calculated are planar. The binding energy, the second difference of binding energy, HOMO-LUMO gap, electron affinities （EAs）, and ionization potentials （IPs） are calculated. The results show that Auo （n = 1-6） clusters are inclined to form two-dimensional structure, and odd-even oscillation effect occurs in various particles. |
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| Keywords: | DFT |
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