中文摘要：

基于广义梯度近似的投影缀加平面波（Projeetoraugmentedwave）赝势和具有三维周期性边界条件的超晶胞模型，采用第一原理方法计算并分析了由S吸附所形成的S／Cu（111）界面体系的吸附结构、吸附能和局域电子结构，考虑了不同覆盖度（1，0．25ML）下S在不同吸附位置的吸附特性．结果表明：S原子倾向于吸附在高对称的fcc位与hcp位；由于S的负电性而使S／Cu吸附能随覆盖度的减小而增加，与之相应，S—Cu键长随覆盖度的减小而缩短．DOS图、Bader电荷分析表明杂化主要发生在S的3P态和表面Cu原子的3d态之间，表层近邻的Cu原子向S转移的电子数随覆盖度增加而减小，这表明S与Cu（111）面有强的相互作用．

英文摘要：

The adsorption of a sulfur atom on the Cu（111） surface is studied using first principles method. Different sulfur coverage （θ） of 1,0.25ML and several adsorption geometries are considered. It is confirmed that S energetically favors the high coordination sites, i.e. fcc and hcp sites for p（1 ×1） and p （2× 2） phases. The optimized geometries are in good agreement with experimental results. S adsorption gets weaker as coverage increases and the difference in S adsorption energies among fce and hcp site becomes smaller, correspondingly, the Cu-S bond lengths are elongated. Moreover, density of states and Bader-type analysis are presented for S adatom in the hcp site. It is found that the S-Cu hybridization mostly arises between the Cu 3d states and the S electrons from the nearest neighbor Cu atoms for 3p states and the S adatoms obtain different amount of different S coverages.