Spin-polarized density functional theory （DPT） calculations are carried out to determine the site preference of H adsorption on Pd（100） surface and subsurface, We carefully scrutinize the energy difference between...Spin-polarized density functional theory （DPT） calculations are carried out to determine the site preference of H adsorption on Pd（100） surface and subsurface, We carefully scrutinize the energy difference between different patterns at θ=0.50 ML and confirm the LEED observation that surface adsorption can form c（2×2） ordering structure. On the contrary, we disclose that p（2×1） structure become more favorable than c（2×2） for subsurface adsorption. These site preferences are rationalized via an analysis of the layer and orbital resolved density of states. Furthermore, we propose that the interstitial charge as a key factor determining the preferred H adsorbed site.展开更多
基金supported by the National Nature Science Foundation of China(21131005,20925103,21373167,21033006,21133004,21333008)the Fundamental Research Funds of Central Universities
文摘Spin-polarized density functional theory （DPT） calculations are carried out to determine the site preference of H adsorption on Pd（100） surface and subsurface, We carefully scrutinize the energy difference between different patterns at θ=0.50 ML and confirm the LEED observation that surface adsorption can form c（2×2） ordering structure. On the contrary, we disclose that p（2×1） structure become more favorable than c（2×2） for subsurface adsorption. These site preferences are rationalized via an analysis of the layer and orbital resolved density of states. Furthermore, we propose that the interstitial charge as a key factor determining the preferred H adsorbed site.
