umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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, E-ISSN 1945-3027, 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
Identifiers
URN: urn:nbn:se:umu:diva-38281DOI: 10.2138/am.2010.3302ISI: 000274509000024OAI: oai:DiVA.org:umu-38281DiVA: diva2:374184
Available from: 2010-12-03 Created: 2010-12-03 Last updated: 2017-12-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Boily, Jean-François

Search in DiVA

By author/editor
Boily, Jean-François
By organisation
Department of Chemistry
In the same journal
American Mineralogist

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 57 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf