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

URN to cite this document:: urn:nbn:de:bvb:355-epub-461023
DOI to cite this document:: 10.5283/epub.46102

Lin, Xiaohang ; Evers, Ferdinand

; Groß, Axel

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Date of publication of this fulltext: 25 Jun 2021 05:17

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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 ...