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Comparison between ...
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Fredriksson, AndreasLuleå tekniska universitet
(author)
Comparison between in situ total internal reflection vibrational spectroscopy of an adsorbed collector and spectra calculated by ab initio density functional theory methods
- Article/chapterEnglish2007
Publisher, publication year, extent ...
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2007-06-13
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American Chemical Society (ACS),2007
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:ltu-6976
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https://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-6976URI
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https://doi.org/10.1021/jp071444lDOI
Supplementary language notes
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Language:English
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Summary in:English
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Classification
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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Validerad; 2007; 20070904 (pafi)
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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.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
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Hellström, PärLuleå tekniska universitet(Swepub:ltu)p
(author)
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Öberg, SvenLuleå tekniska universitet,Matematiska vetenskaper(Swepub:ltu)oberg
(author)
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Holmgren, AllanLuleå tekniska universitet,Industriell miljö- och processteknik(Swepub:ltu)alho
(author)
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Luleå tekniska universitetMatematiska vetenskaper
(creator_code:org_t)
Related titles
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In:The Journal of Physical Chemistry C: American Chemical Society (ACS)111:26, s. 9299-93041932-74471932-7455
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