| Al29团簇的几何和电子结构的理论计算研究 |
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| 引用本文： | 姚长宏.Al29团簇的几何和电子结构的理论计算研究[J].潍坊学院学报,2011,11(6):38-40. |
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| 作者姓名： | 姚长宏 |
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| 作者单位： | 潍坊学院,山东潍坊,261061 |
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| 基金项目： | 潍坊学院博士科研基金项目 |
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| 摘 要： | 采用第一性原理的全势能线性Muffin--Tin轨道组合分子动力学方法对Al29团簇进行了理论计算。得到了Al29团簇的基态结构及其一系列的亚稳态结构。对这些结构的能量，键长和最高占据态与最低占据态的能量间隔做了讨论。并且得到了基态结构的态密度。
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| 关 键 词： | 第一性原理 团簇 基态结构 亚稳态结构 |
The Theoretical Research of the Geometry and Electronic Structure of Al29 Clusters |
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| YAO Chang-hong.The Theoretical Research of the Geometry and Electronic Structure of Al29 Clusters[J].Journal of Weifang University,2011,11(6):38-40. |
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| Authors: | YAO Chang-hong |
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| Institution: | YAO Chang-hong(Weifang University,Weifang 261061,China) |
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| Abstract: | The geometry and electronic structures of A129 clusters were calculated using full-potential linear-muffin-tin-orbital molecular-dynamics （FP-LMTO MI））based on first principle. We have found some new ground states and a series of stable structures. The binding energy, bond, the calculated energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital （HOMO--LUMO）and the density of states （DOS）are discussed. |
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| Keywords: | first principles cluster ground state structure metastable structure |
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