| 非化学计量Li_6F_5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Li_6F_5团簇的几何结构和电离能[J].西安工程科技学院学报,2010,24(1). |
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| 作者姓名： | 罗光毅 罗有华 |
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| 作者单位： | 罗光毅(遵义师范学院,物理系,贵州,遵义,563003);罗有华(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3.9 eV与实验值4.1±0.1 eV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Li6F5团簇 密度泛函理论 几何结构 电离能 |
Geometric structure and ionization energy of the non-stoichiometric Li_6F_5 cluster |
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| LUO Guang-yi,LUO You-hua.Geometric structure and ionization energy of the non-stoichiometric Li_6F_5 cluster[J].Journal of Xi an University of Engineering Science and Technology,2010,24(1). |
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| Authors: | LUO Guang-yi LUO You-hua |
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| Institution: | LUO Guang-yi1,LUO You-hua2(1.Department of Physics,Zunyi Normal College,Zunyi Guizhou 563003,China,2.School of Science,East China University of Science , 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 adiabati... |
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| Keywords: | non-stoichiometric Li6F5 cluster density functional theory geometric structure ionization energy |
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