ThTiO_4^(-/0),Th_2TiO_6^(-/0)和ThTi_2O_6^(-/0)的电子结构和化学成键的密度泛函理论研究  

DFT studies on the electronic structures and chemical bonding of titanium-doped thorium oxides clusters: ThTiO_4^(-/0),Th_2TiO_6^(-/0) and ThTi_2O_6^(-/0)

作　　者：夏婵娟 王彬 XIA Chan-Juan;WANG Bin(Department of Criminal Science and Technology,Hunan Police Academy,Changsha 410138,China;College of Chemistry,Fuzhou University,Fuzhou 350116,China)

机构地区：[1]湖南警察学院刑事科学技术系,长沙410138 [2]福州大学化学学院,福州350116

出　　处：《原子与分子物理学报》2018年第4期544-554,共11页Journal of Atomic and Molecular Physics

基　　金：福建省中青年教师教育科研项目(JAT170103);湖南警察学院校级课题(2016YB04)

摘　　要：本文采用B3LYP密度泛函理论方法,探究双核、三核掺杂钍氧簇体系ThTiO_4^(-/0)、Th_2TiO_6^(-/0)和ThTi_2O_6^(-/0)的几何构型、电子结构和化学成键等规律,并与等价电子体(TiO_2)-/0n(n=2,3)进行对比,研究掺杂效应对于掺杂体系的结构和成键等性质的影响.结果表明:掺杂钍氧簇与其等价电子体(TiO_2)-/0n(n=2,3)具有类似的键连方式.ThTiO_4^-中单电子占据的位置与Ti2O-4中单电子的所处位置类似,都是被两个金属原子共用,而Th_2 TiO_6^-,Th Ti_2O_6^-以及Ti_3O_6^-中的单电子均处于那个不含端氧的金属原子上.Theoretical calculations at the B3LYP level are employed to investigate the electronic structures and chemical bonding of titanium-doped thorium oxides clusters ThTiO4-/0, Th2TiO6-/0 and ThTi2O6-/0, and to explore the differences in the structures and the occupancy of the single electron between the titanium-doped thorium oxides clusters and its isoelectronic species （TiO2）n -/0 （ n=2, 3）. It shows that the ground-state structures of titanium-doped thorium oxides have similar atomic arrangement with that of （TiO2）n -/0 （ n=2, 3）. In terms of single electron occupancy, the single electron is shared by the two metallic atoms in both ThTiO4- and Ti2O4-. For Th2TiO6-, ThTi2O6- and Ti3O6-, the single electron mainly distributes on the metal atom which is not connect with the terminal O atom.

关 键 词：钍氧簇 密度泛函理论 电子结构 掺杂效应 

分 类 号：O641[理学—物理化学]