钛团簇的结构及电子亲和势的理论研究(英文)  

Equilibrium geometries and adiabatic electron affinities of small Ti_n clusters

作　　者：赵丽霞[1] 冯晓娟[1] 曹廷廷[1] 雷用敏[1] 罗有华[1] 

机构地区：[1]华东理工大学理学院,上海200237

出　　处：《原子与分子物理学报》2009年第2期290-294,共5页Journal of Atomic and Molecular Physics

基　　金：华东理工大学科研启动资金(YK0142109);国家自然科学基金(10174086)

摘　　要：基于密度泛函理论详细地研究了金属钛的小尺寸团簇的稳定结构及电子性质.具体采用的计算方法是B3LYP/CEP-121G.在这项工作中,我们发现计算的电子亲和势的值与实验值符合的很好,但与原先的理论研究有些不同.The equilibrium geometries and electronic properties of Ti_n clusters have been systematically investigated by density functional theory.The structure optimizations and frequency analysis are performed with the B3LYP functional and CEP-121G basis set.In present work,we find that the calculated adiabatic electron affinities are in excellent agreement with available experimental values.But there is difference from previous theoretical results.

关 键 词：密度泛函 钛团簇 稳定结构 电子亲和势 

分 类 号：O56[理学—原子与分子物理]