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An ab initio study of ethyl xanthate adsorbed on Ge(111) surfaces
Luleå University of Technology.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.ORCID iD: 0000-0001-9794-8305
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
2007 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 111, no 45, p. 16920-16926Article in journal (Refereed) Published
Abstract [en]

The interaction between adsorbed ethyl xanthate on a clean Ge(111) surface and a hydroxylated surface was studied, using first-principle density functional theory. Geometrically optimized structures are presented and discussed. Results suggest a bidentate bridging conformation on a clean Ge(111) surface, whereas a monodentate bonding is preferred when the surface is saturated by hydrogen atoms. Then the interaction with a hydroxylated surface was considered. The lowest energy configuration was obtained when xanthate binds with one sulfur to the surface and with the other to an OH group adsorbed on the surface. A marker for this configuration was found in the vibrational spectra at 3200 cm-1. Vibrational frequencies down to 250 cm-1 were calculated and assigned to vibrational modes and presented together with the calculated infrared spectra. The tilt angle of the hydrocarbon chain was also investigated.

Place, publisher, year, edition, pages
2007. Vol. 111, no 45, p. 16920-16926
National Category
Computational Mathematics Physical Chemistry
Research subject
Scientific Computing; Chemistry of Interfaces
Identifiers
URN: urn:nbn:se:ltu:diva-10782DOI: 10.1021/jp074254jISI: 000250836100032Scopus ID: 2-s2.0-36749052363Local ID: 9a4ae070-a992-11dc-9057-000ea68e967bOAI: oai:DiVA.org:ltu-10782DiVA, id: diva2:983729
Note

Validerad; 2007; 20071213 (alho)

Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2021-10-15Bibliographically approved

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Hellström, PärHolmgren, AllanÖberg, Sven

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