| 密度泛函理论对AunSc3(n=1—7)团簇结构和性质的研究 |
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| 引用本文： | 葛桂贤,闫红霞,井群,张建军.密度泛函理论对AunSc3(n=1—7)团簇结构和性质的研究[J].物理学报,2011,60(3):33101-033101. |
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| 作者姓名： | 葛桂贤 闫红霞 井群 张建军 |
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| 作者单位： | 生态物理实验室,石河子大学师范学院物理系,石河子 832003 |
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| 基金项目： | 石河子大学高层次人才启动基金(批准号:RCZX200747)资助的课题. |
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| 摘 要： | 采用密度泛函理论中的广义梯度近似(GGA)对Au n Sc3(n=1—7)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算.结果表明,与纯金团簇相比,AunSc3 较早出现了立体结构,三角双锥结构的Au2Sc3是AunSc3(n>2)团簇生长的基元;Sc原子的掺杂提高了增强了Au
关键词：
n Sc3团簇')" href="#">Aun Sc3团簇
几何结构
电子性质
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| 关 键 词： | Aun Sc3团簇 几何结构 电子性质 |
| 收稿时间： | 2010-03-14 |
Density functional theory study on the structure and electronic properties of Aun Sc3 (n = 1-7) clusters |
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| Ge Gui-Xian,Yan Hong-Xia,Jing Qun,Zhang Jian-Jun.Density functional theory study on the structure and electronic properties of Aun Sc3 (n = 1-7) clusters[J].Acta Physica Sinica,2011,60(3):33101-033101. |
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| Authors: | Ge Gui-Xian Yan Hong-Xia Jing Qun Zhang Jian-Jun |
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| Institution: | Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shehezi 832003, China;Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shehezi 832003, China;Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shehezi 832003, China;Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shehezi 832003, China |
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| Abstract: | Geometric structures of Aun Sc3 (n=1—7) clusters are optimized by using the generalized gradient approximation (GGA) density functional theory. Energy, vibrational frequency and electronic properties have been calculated. The 3D structure of AunSc appears earlier than that of Aun. The triangle bipyramid structure of Au2Sc3 is a building block for larger AunSc3 of n≤7. Furthermore, the investigation on the second-order difference shows that the clusters with even Au atoms have enhanced stabilities, which may be due to the electron shell effects. |
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| Keywords: | Aun Sc3 clusters geometries electronic properties |
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