CO在Pu(100)表面吸附的研究

采用密度泛函理论(DFT)研究了CO分子在Pu (100)面上的吸附. 计算结果表明：CO在Pu (100)表面的C端吸附比O端吸附更为有利，属于强化学吸附. CO吸附态的稳定性为穴位倾斜>穴位垂直>桥位>顶位. CO分子与表面Pu原子的相互作用主要源于CO分子的杂化轨道和Pu原子的杂化轨道的贡献. 穴位倾斜吸附的CO分子的离解能垒较小(0.280eV)，表明在较低温度下，CO分子在Pu (100)表面会发生离解吸附，离解的C，O原子将占据能量最低的穴位. 关键词： 密度泛函理论 Pu (100) CO 分子和离解吸附

Density functional study of CO adsorption on Pu (100) surface

The adsorption of CO on Pu (100) surface were studied by the density functional theory (DFT). The calculation results show that the O-down adsorption is less stable than the C-down adsorption which is found to be a strong chemisorption. The stability of adsorption configuration of CO is hollow tilted > hollow vertical > bridge > on-top. The interaction between Pu atom and CO molecule results mainly from the contribution of hybridized molecular orbital of CO molecule and hybridized orbital of surface Pu atom. A small activation barrier of 0.280eV is found for the dissociation of CO molecule in hollow tilted configuration, which indicates the dissociative adsorption of CO on Pu (100) surface at the lower temperature with dissociated C and O atoms favoring the hollow site of lowest energy.