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Spin-polarized density functional theory(DFT)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=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.
Spin-polarized density functional theory (DFT) calculations are carried out to determine the site preference of H adsorption on Pd (100) surface and subsurface. We think scrutinize the energy difference between different patterns at = 0.50 ML and confirm the LEED observation that surface On the contrary, we disclose that p (2 × 1) structure becomes more favorable than c (2 × 2) for subsurface adsorption. The site parameters are rationalized via an analysis of the layer and orbital resolved density of states. Future plus, we propose that the interstitial charge as a key factor determining the preferred H adsorbed site.