| 利用密度泛函理论对MgBen(n=2-12)团簇的结构及其电子性质 |
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| 引用本文： | 葛桂贤,闫玉丽,任风竹,雷雪玲,杨致,赵文杰,王清林,罗有华.利用密度泛函理论对MgBen(n=2-12)团簇的结构及其电子性质[J].化学物理学报,2007,20(5):518-524. |
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| 作者姓名： | 葛桂贤 闫玉丽 任风竹 雷雪玲 杨致 赵文杰 王清林 罗有华 |
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| 作者单位： | 石河子大学师范学院，石河子832003；河南大学物理与信息光电子学院理论物理研究所，开封475001,河南大学物理与信息光电子学院理论物理研究所，开封475001,河南大学物理与信息光电子学院理论物理研究所，开封475001,河南大学物理与信息光电子学院理论物理研究所，开封475001,河南大学物理与信息光电子学院理论物理研究所，开封475001,河南大学物理与信息光电子学院理论物理研究所，开封475001,河南大学物理与信息光电子学院理论物理研究所，开封475001,河南大学物理与信息光电子学院理论物理研究所，开封475001；华东理工大学理学院，上海200237 |
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| 基金项目： | the National Natural
Science Foundation of China (No.10174086) |
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| 摘 要： | 利用密度泛函理论对MgBen(n=2-12)团簇的结构和电子性质进行了研究. 较高的能隙和结合能都表明，3和9是团簇的幻数；随着团簇尺寸的增加，Be原子间的相互作用由范德瓦尔斯到共价键以及金属键过渡. 与Be主团簇相比，MgBen(n=2-12)团簇较早地出现了金属性. 通过电子性质的分析发现，掺杂Mg原子降低了主团簇的稳定性.
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| 关 键 词： | 密度泛函理论，MgBen团簇，最低能量结构，电子性质 |
| 收稿时间： | 2006/10/21 0:00:00 |
Density Functional Theory Study of Structure and Electronic Properties of
MgBen (n=2-12) Clusters |
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| Gui-xian Ge,Yu-li Yan,Feng-zhu Ren,Xue-ling Lei,Zhi Yang,Wen-jie Zhao,Qin-lin Wang and You-hua Luo.Density Functional Theory Study of Structure and Electronic Properties of
MgBen (n=2-12) Clusters[J].Chinese Journal of Chemical Physics,2007,20(5):518-524. |
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| Authors: | Gui-xian Ge Yu-li Yan Feng-zhu Ren Xue-ling Lei Zhi Yang Wen-jie Zhao Qin-lin Wang and You-hua Luo |
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| Institution: | Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; Institute for Theoretical Physics, Henan University, Kaifeng 475001, China,Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; Institute for Theoretical Physics, Henan University, Kaifeng 475001, China,Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; Institute for Theoretical Physics, Henan University, Kaifeng 475001, China,Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; Institute for Theoretical Physics, Henan University, Kaifeng 475001, China,Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; Institute for Theoretical Physics, Henan University, Kaifeng 475001, China,Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; Institute for Theoretical Physics, Henan University, Kaifeng 475001, China,Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; Institute for Theoretical Physics, Henan University, Kaifeng 475001, China,Department of Physics, Teachers College, Shihezi University, Shihezi 832003, China; Institute for Theoretical Physics, Henan University, Kaifeng 475001, China |
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| Abstract: | Determinations of the lowest energy structures and electronic properties of MgBen (n=2-12) clusters were
carried out by using density-functional theory. It was found that MgBe3 and MgBe9 clusters with higher
binding energy and larger HOMO-LUMO gap are more stable than the neighboring clusters. The electronic
properties from van der Waals to covalent and bulk metallic behavior in MgBen (n=2-12) clusters are
discussed with the evolution of the size, and the data indicates Magnesium-doped Beryllium clusters already
early appear some metallic-like features than host Ben clusters. By analyzing electronic properties of MgBen
(n=2-12) clusters, it can be concluded that Mg-doped reduces the stabilities of Be clusters. |
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| Keywords: | DFT MgBen cluster Equilibrium geometry Electronic property |
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