Lin, Xiaohang and Evers, Ferdinand and Gross, Axel (2016) First-principles study of the structure of water layers on flat and stepped Pb electrodes. BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 7. pp. 533-543. ISSN 2190-4286,
Full text not available from this repository. (Request a copy)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 due to the larger lattice constant of Pb. At stepped Pb surfaces, 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 dynamics simulations (AIMD) at a temperature of 140 K. Whereas the water layer on Pb(111) is already unstable at this temperature, the water layers on Pb(100), Pb(311), Pb(511) and Pb(711) exhibit a higher stability because of stronger water-water interactions. The vibrational spectra of the water layers at the stepped surfaces show a characteristic splitting into three modes in the O-H stretch region.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MOLECULAR-DYNAMICS SIMULATION; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; LIQUID WATER; FUNDAMENTAL-ASPECTS; METAL INTERFACES; SOLID-SURFACES; ADSORPTION; SPECTROSCOPY; TRANSPORT; density functional theory calculations; Pb surfaces; stepped surfaces; vibrational spectrum; water structure |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Ferdinand Evers |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 28 Mar 2019 08:20 |
| Last Modified: | 28 Mar 2019 08:20 |
| URI: | https://pred.uni-regensburg.de/id/eprint/3082 |
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