CO在Cu表面吸附过程中电荷转移的理论研究  

Study on charge transferring in the adsorption process of CO on Cu(100) surface

作　　者：刘新[1] 孟长功[1] 刘长厚[1] 

机构地区：[1]大连理工大学化学系,辽宁大连116024

出　　处：《大连轻工业学院学报》2004年第3期168-172,共5页Journal of Dalian Institute of Light Industry

基　　金：国家自然科学基金资助项目(20273012).

摘　　要：应用密度泛函理论,对CO分子在Cu(100)表面的吸附过程进行了研究。计算了CO分子以垂直方式在3种不同吸附位置吸附时CO分子和Cu(100)表面原子的电荷分布。结果表明:与碳原子最近邻的铜原子表面上发生明显电荷转移,而其他表面原子及体相原子的电子结构没有变化。Mulliken集居数及局域态密度分析表明,吸附过程中CO分子与表面Cu原子相互作用主要是CO分子内杂化轨道和3d,4s,4p(Cu)的贡献。The discrete variational method Xα (DV Xα )of density functional theory is applied to investigate the charge transfer in the adsorption process of CO molecule on Cu(100) surface. The bond order and charge distribution between Cu atom and CO molecule for 3 possible adsorption sites are calculated. It is found obvious charge transfer on the Cu atom surface nearest to the CO atom, without variation of electronic structure on other atom surface and bulk. Mulliken population and partial density of state analysis show that the interaction between Cu atom and CO molecule is primarily contributed by the hybridized molecular orbital within CO molecule and 3d, 4s, 4p orbital of Cu atom.

关 键 词：电荷转移 CO 原子 局域态 杂化轨道 密度泛函理论 电荷分布 集居 分子内 表面 

分 类 号：TS411[农业科学—烟草工业] O641[理学—物理化学]