原子与分子物理学报2012，Vol.29Issue(5)：837-844,8.DOI:10.3969/j.issn.1000-0364.2012.05.013
外吸附CO过渡金属团簇Pd5(CO)n(n=1～6)的几何结构、电子性质、前线轨道和磁性的密度泛函计算研究
Density functional study on structural, electronic, frontial orbital,and magnetic properties of the transitional metal clusters Pd5 (CO)n(n=1～6)
摘要
Abstract
The generalized gradient approximation based on density functional theory is used to analyze the structural, electronic, frontiai orbital and magnetic properties of the transition metal clusters Pds (CO),(n= 1~6). For Pd5CO, the singlet state structure with C atom adsorbed on the hollow site of three Pd atoms in the form of CO molecule is the most stable, as same as the conclusion reported by Zanti etal (Eur. J. Inorg. Chem. 2009,3904). For Pd5(CO)2 and Pd5 (CO)3, the second and third CO molecules are adsorbed on the bridge sites and the first CO molecule is adsorbed on the threefold hollow sites. But for the most stable Pd5(CO)n(n= 4,5,6), all CO molecules are adsorbed on the bridge sites.关键词
Pd5/Pd5CO/Pd5(CO)n(n=1～6)/密度泛函/几何结构/电子性质引用本文复制引用
唐春梅,王辉,朱卫华,刘明熠,张爱梅,巩江峰,邹华,郭微..外吸附CO过渡金属团簇Pd5(CO)n(n=1～6)的几何结构、电子性质、前线轨道和磁性的密度泛函计算研究[J].原子与分子物理学报,2012,29(5):837-844,8.基金项目
国家自然科学基金(11104062,10947132,11004047) （11104062,10947132,11004047）
国家博士后基金(20100471307) （20100471307）
江苏省博士后基金(1001001C) （1001001C）
河海大学科研启动费(2084/40801130) （2084/40801130）
河海大学优秀创新人才计划 （）
中央高校基本科研业务费(2012B12914) （2012B12914）
