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

作　　者：李登峰[1] 肖海燕[2] 祖小涛[2] 董会宁[1] 

机构地区：[1]重庆邮电大学应用物理研究所,重庆南岸区400065 [2]电子科技大学物理电子学院,成都610054

出　　处：《电子科技大学学报》2007年第4期663-665,共3页Journal of University of Electronic Science and Technology of China

基　　金：国家自然科学基金资助项目(10175042);重庆市科委基金资助项目(2005BB4070);重庆市教委基金资助项目(050502)

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0.5ML(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0.049nm,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±0.005nm)以及全矢量线性平面波法所得理论值(0.036nm)吻合得较好,但与三维电子全息图所得值(0.09nm)和Castep程序所得值(0.018nm)相差很大,Sn在Ni(100)表面吸附前后的功函变化值为0.31eV,表明电荷从底物移向吸附物。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.

关 键 词：皱褶幅度 密度泛函理论 锡化镍 表面合金 功函变化 

分 类 号：O647.3[理学—物理化学]