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Comparison between in situ total internal reflection vibrational spectroscopy of an adsorbed collector and spectra calculated by ab initio density functional theory methods
Luleå tekniska universitet.
Luleå tekniska universitet.
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Matematiska vetenskaper.ORCID-id: 0000-0002-0292-1159
Luleå tekniska universitet, Institutionen för samhällsbyggnad och naturresurser, Industriell miljö- och processteknik.ORCID-id: 0000-0001-9794-8305
2007 (engelsk)Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 111, nr 26, s. 9299-9304Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

In this investigation, adsorbed heptyl xanthate on a Ge(111) surface was studied, as well as the free heptyl xanthate molecule, by means of first-principle density functional theory calculations. The modeled results were compared with the in situ total internal reflection vibrational spectroscopy spectra of heptyl xanthate adsorbed on a germanium internal reflection element and the transmission infrared spectrum of a heptyl xanthate ion in aqueous solution. The assignments of the vibrational frequencies were done for the adsorbed xanthate. The region between 1150 and 1000 cm(-1) seems suitable for discussing differences between an adsorbed xanthate and its corresponding ion. The modeled spectra for both the adsorbed xanthate and the xanthate ion are in good agreement with the experimentally retrieved spectra. This investigation shows the strength of using DFT calculations in the interpretation of absorption bands from molecules adsorbed at surfaces in situ.

sted, utgiver, år, opplag, sider
2007. Vol. 111, nr 26, s. 9299-9304
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Forskningsprogram
Gränsytors kemi; Teknisk-vetenskapliga beräkningar
Identifikatorer
URN: urn:nbn:se:ltu:diva-6976DOI: 10.1021/jp071444lISI: 000247599300045Scopus ID: 2-s2.0-34547436294Lokal ID: 54d99bc0-5ab5-11dc-8a1d-000ea68e967bOAI: oai:DiVA.org:ltu-6976DiVA, id: diva2:979862
Merknad

Validerad; 2007; 20070904 (pafi)

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

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Fredriksson, AndreasHellström, PärÖberg, SvenHolmgren, Allan

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