| Al_（13）中性正负离子团簇的理论研究 |
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| 引用本文： | 姚长宏,刘鲁宁.Al_（13）中性正负离子团簇的理论研究[J].潍坊学院学报,2012(2):71-75. |
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| 作者姓名： | 姚长宏 刘鲁宁 |
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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（2010BS11） |
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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Al13,Al13＋,Al13-团簇进行了理论计算。得到了Al13,Al13＋,Al13-团簇的基态结构及其一系列的亚稳态结构。Al13和Al13-的基态结构是略有畸变的二十面体,而Al13＋的基态结构是Al13的一个亚稳态结构。发现Al13-基态结构的态密度与试验的结果符合的很好。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。
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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 Al_（13）,Al_（13）~＋,Al_（13）~-Clusters |
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| YAO Chang-hong,LIU Lu-ning.The Theoretical Research of the Al_（13）,Al_（13）~＋,Al_（13）~-Clusters[J].Journal of Weifang University,2012(2):71-75. |
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| Authors: | YAO Chang-hong LIU Lu-ning |
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| Institution: | (Weifang University,Weifang 261061,China) |
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| Abstract: | The geometry and electronic structures of Al13,Al13＋,Al13-Clusters were calculated using full-potential linear-muffin-tin-orbital molecular-dynamics（FP-LMTO MD） based on first principle.We found the most stable structures of Al13 and Al13-are icosahedrons,while the ground-state structure of Al13＋ is other structure.We have also found a series of stable structures.Our results are in good agreement with the experiment.The binding energy,bond,the calculated energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital（HOMO-LUMO） are discussed. |
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| Keywords: | first principles cluster ground state structure metastable structure |
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