First-principles study of the Ni(1 1 1)(3×3)R30°–Pb surface
作者： DF Li , HY Xiao , XT Zu , HN Dong , None
DOI: 10.1016/J.PHYSB.2006.11.020
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摘要: Abstract We apply first-principles calculations based on density function theory (DFT) within the generalized gradient approximation (GGA) to investigate Pb adsorption and absorption in Ni(1 1 1)( 3 × )R30° surface. The energy show that substituional surface alloy without stacking fault is preferred, followed by on-surface hollow site adsorption, faulted most unstable. This confirms earlier experiments. rumpling amplitude calculated be 0.987 A. It broadly agrees with previous theoretical results observations low-energy electron diffraction (LEED) medium-energy ion scattering (MEIS), but much larger than obtained scattering. work-function change due found 0.433 eV, indicating charge transfer from substrate adsorbate.
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