Alfredsson, Maria, Hermansson, Kersti (2002) OH frequency calculations for the hydroxylated MgO(001) surface. Molecular Simulation, 28 (6-7). pp. 663-681. ISSN 0892-7022. (doi:10.1080/08927020290030198) (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) (KAR id:4765)
| 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. | |
| Official URL: http://dx.doi.org/10.1080/08927020290030198 |
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 |
|---|---|
| DOI/Identification number: | 10.1080/08927020290030198 |
| 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: | Divisions > Division of Natural Sciences > Physics and Astronomy |
| Depositing User: | Maria Alfredsson |
| Date Deposited: | 04 Sep 2008 16:30 UTC |
| Last Modified: | 16 Nov 2021 09:43 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/4765 (The current URI for this page, for reference purposes) |
| Alfredsson, Maria: |
 https://orcid.org/0000-0002-2843-1641
|
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