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An ab initio study of ethyl xanthate adsorbed on Ge(111) surfaces
Luleå tekniska universitet.
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.ORCID-id: 0000-0001-9794-8305
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Matematiska vetenskaper.ORCID-id: 0000-0002-0292-1159
2007 (engelsk)Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 111, nr 45, s. 16920-16926Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2007. Vol. 111, nr 45, s. 16920-16926
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Forskningsprogram
Teknisk-vetenskapliga beräkningar; Gränsytors kemi
Identifikatorer
URN: urn:nbn:se:ltu:diva-10782DOI: 10.1021/jp074254jISI: 000250836100032Scopus ID: 2-s2.0-36749052363Lokal ID: 9a4ae070-a992-11dc-9057-000ea68e967bOAI: oai:DiVA.org:ltu-10782DiVA, id: diva2:983729
Merknad

Validerad; 2007; 20071213 (alho)

Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2021-10-15bibliografisk kontrollert

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Hellström, PärHolmgren, AllanÖberg, Sven

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