Beilstein J. Nanotechnol.2016,7, 533–543, doi:10.3762/bjnano.7.47
have addressed the geometric structures and electronic properties of water layers on flat and stepped Pbsurfaces. 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 due to the larger lattice constant of Pb. At stepped Pbsurfaces, the water layers are pinned at the step edge and form a complex network consisting of rectangles, pentagons and hexagons. The thermal stability of the water layers has been studied by using ab initio molecular
at the stepped surfaces show a characteristic splitting into three modes in the O–H stretch region.
Keywords: density functional theory calculations; Pbsurfaces; stepped surfaces; vibrational spectrum; water structure; Introduction
The interaction of water with metals is of immense technological
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Figure 1:
Top and side views of water structures on Pb(111) at different coverages, θ. The Pb, O and H atoms ...