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Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
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2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 10, 5403-5411 p.Article in journal (Refereed) Published
Abstract [en]

We explore a method that cart sirriulate infrared refiection absotption spectroscopy (IRRAS) spectra for molecules adsjorlied on semiconductor surfaces. The method rakes it possible to directly correlate experimental spectra with possible adsorbate structures. Our example in thiS paper is CO adsoihed on rutile TiO2(110). We present simulated IRRAS spectra for coverages in the range from 0.125 to 1.5 Monolayer (ML) An explanation is provided. for the apparent inconsistency in the literature concerning the tilting geometry of 1 ML CO on this surface. We find that a tilted structure (which is also the lowest-energy configuration) generates IRRAS spectra in excellent agreement with the experimental spectra. Furthermore, we predict the adsorption structure for 1.5 ML CO coverage over TiO2 (110), which consists of very weakly bound CO molecules on top of the monolayer. In all cases, our simulation method) which is based On density functioual theory (PFT) vibrational calculations, produces s- and p-polarized IRRAS spectra in excellent agreement with the experimental spectra.

Place, publisher, year, edition, pages
2015. Vol. 119, no 10, 5403-5411 p.
National Category
Physical Chemistry Other Engineering and Technologies
Research subject
Engineering Science with specialization in Solid State Physics
Identifiers
URN: urn:nbn:se:uu:diva-251804DOI: 10.1021/jp5094096ISI: 000351189100017OAI: oai:DiVA.org:uu-251804DiVA: diva2:808339
Available from: 2015-04-28 Created: 2015-04-24 Last updated: 2017-12-04

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Mattsson, AndreasÖsterlund, LarsHermansson, Kersti

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