OH frequency calculations for the hydroxylated MgO(001) surface

Alfredsson, Maria and Hermansson, Kersti (2002) OH frequency calculations for the hydroxylated MgO(001) surface. Molecular Simulation, 28 (6-7). pp. 663-681. ISSN 0892-7022. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

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Abstract

We have performed periodic Hartree-Fock calculations for OH groups adsorbed on the MgO(001) surface considering different surface coverages. Six types of OH groups are discussed: OH-, OH, H+, H and hydrogen-bonded OH and H. It is found that when both OH and H are present on the surface, the two groups are best described as OH-. We suggest that the highest-frequency fundamental band (similar to3750 cm(-1) in the experimental OH spectrum) is assigned to OH- groups adsorbed on top of Mg2+, while H+ adsorbed on top of O2- give rise to the broader band at similar to3550 cm(-1).

Item Type: Article
Additional information: ISI Document Delivery No.: 561DJ Times Cited: 3 Cited Reference Count: 32
Uncontrolled keywords: Hartree-Fock; MgO; hydroxylated surface
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 04 Sep 2008 16:30
Last Modified: 09 Jul 2014 10:47
Resource URI: https://kar.kent.ac.uk/id/eprint/4765 (The current URI for this page, for reference purposes)
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