O2在Mo(001)表面吸附的第一原理研究

采用第一原理方法计算了O2分子在 Mo(001) 表面的吸附，得到了吸附构型的各种参数，并且计算了O2分子在 Mo(001) 表面4个位置（顶位，桥位，穴位垂直，穴位平行）吸附后的能量，结果表明在顶位吸附能最高。通过对O2分子在 Mo(001) 表面吸附的原子轨道电荷分布与态密度图的分析可以看出在吸附过程中主要是O原子的2p轨道电子与钼的4s和4d轨道电子的相互作用。

First-principles Study of O2 adsorption on Mo(001)surface

The adsorption of O2 on Mo(001) surface are investigated by using the first principles method. The structure parameters and the adsorption energy at four adsorption sites (top, bridge, hollow, parallel) of O2 on Mo(001) surface are obtained. The calculation results show that the highest adsorption energy was on the top site. The conclusion is made that the main interaction in the process of O2 adsorption on Mo(001) surface comes from the 2p orbit of oxygen atom and 4s, 4d orbit of molybdenum atom by the analysis of the atomic orbital charge population and the electronic density of states of adsorption of O2 on Mo(001) surface.