| 非化学计量Li6F5团簇的几何结构和电离能 |
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| 引用本文： | 罗光毅,罗有华. 非化学计量Li6F5团簇的几何结构和电离能[J]. 西北纺织工学院学报, 2010, 0(1): 111-113 |
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| 作者姓名： | 罗光毅 罗有华 |
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| 作者单位： | [1]遵义师范学院物理系,贵州遵义563003 [2]华东理工大学理学院,上海200237 |
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| 摘 要： | 基于非化学计量Li6F5团簇的电离能的实验测量值，从第一性原理出发间接地确定了这个团簇的几何结构．首先选取若干可能的初始结构，然后在密度泛函理论框架内，使用B3LYP泛函和6—311＋G（d）基组优化所有初始结构，从而获得能量较低的同分异构体．对该团簇本文找到8个同分异构体，其中最低能量结构是一个对称性为Cs的三维构型．其计算的绝热电离能3．9eV与实验值4．1±0．1eV符合很好，表明本文找到的最低能量结构是可靠的．
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| 关 键 词： | 非化学计量Li6 F5团簇 密度泛函理论 几何结构 电离能 |
Geometric structure and ionization energy of the non-stoichiometric Li6 F5 cluster |
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| LUO Guang-yi,LUO You-hua. Geometric structure and ionization energy of the non-stoichiometric Li6 F5 cluster[J]. Journal of Northwest Institute of Textile Science and Technology, 2010, 0(1): 111-113 |
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| Authors: | LUO Guang-yi LUO You-hua |
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| Affiliation: | 1. Department of Physics, Zunyi Norma/College, Zunyi Guizhou 563003, China; 2. School of Science, East China University of Science and Technology, Shanghai 200237 ,China) |
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| Abstract: | Based on the experimental value of the ionization energy of the non-stoichiometric Li6F5 cluster, the geometric structure of the cluster is indirectly determined from first-principles. Density functional theory （DFT） method is used to investigate the geometric structure and ionization energy of the non-stoichiometric Li6F5 cluster. At B3LYP/6-311 ＋ G（d） level, eight isomers were obtained, where the lowest energy structure is a 3D configuration with symmetry Cs. For the lowest energy structure, the calculated adiabatic ionization energy - 3.9eV is in good agreement with available experimental value （4.1 ＋0. leV）. It indicates that for the non-stoiehiometric Li6F5 cluster, the obtained lowest energy structure is reliable. |
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| Keywords: | non-stoichiometric Li6F5 cluster density functional theory geometric structure ionization energy |
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