【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。更多还原

【Abstract】 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.更多还原