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.
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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).
|Additional information:||ISI Document Delivery No.: 561DJ Times Cited: 3 Cited Reference Count: 32|
|Uncontrolled keywords:||Hartree-Fock; MgO; hydroxylated surface|
|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)|
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