Nb（100）表面吸附和解离氮气的密度泛函理论计算

摘要

【目的】研究多个氮气分子吸附于 Nb（100）表面的问题．【方法】采用基于密度泛函理论的总能计算方法研究 Nb（100）表面吸附多个氮气分子。【结果】得到0．25，0．50，0．75覆盖度（ML）下氮气分子吸附 Nb（100）表面的结构，能量，振动频率以及表面功函数等性质，并进一步讨论了氮气分子在 Nb（100）表面吸附与分解的物理机制。【结论】吸附在 Nb（100）表面的氮气分子容易发生解离，部分氮气分子以分子态的形式吸附，而部分氮气分子则分解成原子吸附于铌表面。%Objective]The adsorption of several N2 on the Nb(100)surface has been studied.[Methods]We have performed total-energy calculations,which are based on density functional theory (DFT),for the adsorption of nitrogen on Nb(100)surface.[Results]The atomic geome-tries,structural,vibrational and surface work-function properties for this system have been in-vestigated at 0.25,0.50 and 0.75 coverage.Furthermore,the detailed pictures of dissociation pathways for N2 dissociation on Nb(100)surface have been presented.[Conclusion]N2 is easy to dissociate on Nb(100)surface.N2 is adsorbed in part dissociatively and in part molecularly on the surfaces.