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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 University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.
2007 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 111, no 26, 9299-9304 p.Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2007. Vol. 111, no 26, 9299-9304 p.
National Category
Physical Chemistry Computational Mathematics
Research subject
Chemistry of Interfaces; Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-6976DOI: 10.1021/jp071444lLocal ID: 54d99bc0-5ab5-11dc-8a1d-000ea68e967bOAI: oai:DiVA.org:ltu-6976DiVA: diva2:979862
Note

Validerad; 2007; 20070904 (pafi)

Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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Fredriksson, AndreasÖberg, SvenHolmgren, Allan

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