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Letter: Density functional calculation of the infrared spectrum of surface hydroxyl groups on goethite (-FeOOH)
Umeå University, Faculty of Science and Technology, Department of Chemistry.
2010 (English)In: American Mineralogist, ISSN 0003-004X, Vol. 95, no 2-3, 414-417 p.Article in journal (Other academic) Published
Abstract [en]

We present density functional calculations of vibrational frequencies of OH groups on an idealized goethite (110) surface, represented by a large embedded cluster model. The calculations show that isolated surface groups bound to one, two, and three metal ions can have nearly identical OH stretching frequencies. This finding provides a strong constraint on interpretations of infrared spectra of oxide surfaces, and resolves a long-standing problem in OH vibrational assignments on goethite surfaces, where, in general, too few peaks have been observed relative to the expected heterogeneity of surface functional groups. 

Place, publisher, year, edition, pages
Mineralogical Society of America , 2010. Vol. 95, no 2-3, 414-417 p.
Keyword [en]
IR spectroscopy, quantum mechanical calculations, surface studies, goethite, iron oxide
URN: urn:nbn:se:umu:diva-38281DOI: 10.2138/am.2010.3302ISI: 000274509000024OAI: diva2:374184
Available from: 2010-12-03 Created: 2010-12-03 Last updated: 2010-12-06Bibliographically approved

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Boily, Jean-François
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