【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.更多还原

【Abstract】 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.更多还原