覆盖度对S原子在不同过渡金属表面吸附性质影响

Comparison for the Coverage-dependent Properties of Sulfur Adsorbed on Different Surfaces

采用第一性原理方法对不同覆盖度下S原子在Co(0001)表面吸附能、吸附引起体系表面功函和电子态密度分布变化进行计算并与S/Pd(111)等体系结果进行对比.结果表明:在Co(0001)表面S原子吸附能值随覆盖度增加而降低,在覆盖度1.0 ML时形成S2吸附结构;S原子吸附后体系功函变化和电子态密度分布变化与S/Pd(111)体系性质变化趋势一致.

Using first-principles method,the adsorption energy,changes in work function and distribution of density of states upon sulfur adsorbed on Co（0001） are calculated and compared with available results of S/Pd（111） for coverages from 0.11 ML up to 1.0 ML.On Co（0001）,the results indicate that the adsorption energy generally decreases with the coverage and at 1.0 ML the strong adsorbate S-S interaction leads to the formation of S2 species.Moreover,upon S adsorbed on Co（0001） the changes in work function and distribution of density of states are similar to those of S adsorbed on Pd（111）.