OH frequency calculations for the hydroxylated MgO(001) surface

Alfredsson, M. and Hermansson, K. (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 available from this repository)

The full text of this publication is not available from this repository. (Contact us about this Publication)

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: 14 Jan 2010 14:17
Resource URI: http://kar.kent.ac.uk/id/eprint/4765 (The current URI for this page, for reference purposes)
  • Depositors only (login required):