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First-principles study of the structure of water layers on flat and stepped Pb electrodes

Lin, Xiaohang ; Evers, Ferdinand ; Groß, Axel



Abstract

On the basis of perodic density functional theory (DFT) calculations, we have addressed the geometric structures and electronic properties of water layers on flat and stepped Pb surfaces. In contrast to late d-band metals, on Pb(111) the energy minimum structure does not correspond to an ice-like hexagonal arrangement at a coverage of 2/3, but rather to a distorted structure at a coverage of 1 ...

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