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Consistent picture for the wetting structure of water/Ru(0001)

Sheng Meng (Institutionen för teknisk fysik, Material- och ytteori) ; Enge Wang ; Christian Frischkorn ; Martin Wolf ; Shiwu Gao
CHEMICAL PHYSICS LETTERS Vol. 402 (2005), (4-6), p. 384-388.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: PARTIAL DISSOCIATION; MOLECULAR-DYNAMICS; WATER; RU(001); ADSORPTION; TRANSITION



Denna post skapades 2007-10-29. Senast ändrad 2010-01-26.
CPL Pubid: 58929

 

Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)
Institutionen för fysik (GU) (GU)

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