Dynamical properties and the proton transfer mechanism in the wetting water layer on Pt(111)
Artikel i vetenskaplig tidskrift, 2005

We have investigated the structural properties and the dynamics in the (39×39)R16.1° (RT39) wetting layer on Pt(1 1 1) found in recent experiments, by ab initio molecular dynamics simulations. The RT39 bilayer is found to consist of 20% water molecules in the first flat layer, and 66% in the second layer, and a small fraction extending further away. Two-dimensional pair correlation functions are obtained, and calculated vibration spectra are in agreement with experiment. A small fraction of water in this RT39 bilayer dissociates due to both the lateral compression and the substrate effect. Most interestingly, surface mediated proton transfer mechanism in water layers at surface, which differs from the counterparts in bulk water, is discovered. © 2004 Elsevier B.V. All rights reserved.

crystals

naphthalene

molecular-dynamics

transition

density-functional theory

ice

surfaces

aqueous-solution

energy electron-diffraction

pseudopotentials

Författare

Sheng Meng

Chalmers, Teknisk fysik, Material- och ytteori

Surface Science

0039-6028 (ISSN)

Vol. 575 3 300-306

Ämneskategorier

Fysikalisk kemi

Den kondenserade materiens fysik

DOI

10.1016/j.susc.2004.11.036