Consistent picture for the wetting structure of water/Ru(0001)
Artikel i vetenskaplig tidskrift, 2005

The wetting layer of DO on Ru(000 1) has been reanalyzed with ab initio molecular dynamics and full-potential calculation. The work function change induced by DO overlayers clearly favors the picture of molecular wetting rather than partial dissociation and suggests a mixed structure consisting of both hydrogen-up and hydrogen-down bilayers. This is further supported by the vibrational spectra, where agreement is only found for the intact overlayers but not for a half-dissociated overlayer. The larger barrier for dissociation in comparison with that for desorption suggests that dissociation is kinetically forbidden at low temperatures. These findings resolve the current controversy between previous calculations and experiments. (C) 2004 Elsevier B.V. All rights reserved.

WATER

TRANSITION

MOLECULAR-DYNAMICS

ADSORPTION

PARTIAL DISSOCIATION

RU(001)

Författare

Sheng Meng

Chalmers, Teknisk fysik, Material- och ytteori

Enge Wang

Christian Frischkorn

Martin Wolf

Shiwu Gao

Göteborgs universitet

CHEMICAL PHYSICS LETTERS

Vol. 402 (4-6) 384-388

Ämneskategorier

Den kondenserade materiens fysik