Ni(100)表面吸附Sn的第一性原理研究

First-Principles Study of Sn Adsorption on Ni(100) Surface

  • 摘要: 用第一性原理的密度泛函理论分析了Sn吸附在Ni (100)表面的几何结构和稳定相吸附前后的功函变化情况。能量计算表明最稳定相是0.5 ML (monolayer)的Sn替代Ni (100)表面最外层原子形成c (2×2)结构的合金相,皱褶幅度为0.049 nm,与通过低能碱金属离子散射法和低能电子衍射法(LEED)所得到的实验值(0.044±0.005 nm)以及全矢量线性平面波法所得理论值(0.036 nm)吻合得较好,但与三维电子全息图所得值(0.09 nm)和Castep程序所得值(0.018 nm)相差很大,Sn在Ni (100)表面吸附前后的功函变化值为0.31 eV,表明电荷从底物移向吸附物。

     

    Abstract: The geometry property and work-function change of Sn adsorption on Ni(100) surface are investigated by using the density functional theory (DFT) method of first-principles. Total energy calculations show that the substitutional surface alloy phase in the outermost layer is preferable. The buckling amplitude of the Ni(100)c(2×2)-Sn surface alloy is 0.049 nm. This result is almost identical to that previously reported on the basis of the low-energy alkali-ion scattering and low-energy electron diffraction (LEED) study (0.044±0.005 nm), and agrees well with the theoretical result using the full potential linearized augmented plane wave (FLAPW) method(0.036 nm). Unfortunately, there is a big difference between our result and earlier observations by constant-energy-loss electron-energy-loss holography (0.09 nm) and theoretical value of 0.018 nm based on CASTEP program. The work-function change due to Sn adsorption is found to be 0.31 eV, indicating the charge transfer from the substrate to the adsorbate.

     

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