非化学计量Li_6F_5团簇的几何结构和电离能

Geometric structure and ionization energy of the non-stoichiometric Li_6F_5 cluster

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±0.1 eV符合很好,表明本文找到的最低能量结构是可靠的.

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.