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Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models

Karalti, O and Alfè, D and Gillan, MJ and Jordan, KD (2012) Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models. Physical Chemistry Chemical Physics, 14 (21). 7846 - 7853. ISSN 1463-9076

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The interaction of a water molecule with the (100) surface of MgO as described by cluster models is studied using MP2, coupled MP2 (MP2C) and symmetry-adapted perturbation theory (SAPT) methods. In addition, diffusion Monte Carlo (DMC) results are presented for several slab models as well as for the smallest, 2X2 cluster model. For the 2X2 model it is found that the MP2C, DMC, and CCSD(T) methods give nearly the same potential energy curve for the water-cluster interaction, whereas the potential energy curve from the SAPT calculations differs slightly from those of the other methods. The interaction of the water molecule with the cluster models of the MgO(100) surface is weakened upon expanding the number of layers from one to two and also upon expanding the description of the layers from 2X2 to 4X4 to 6X6. The SAPT calculations reveal that both these expansions of the cluster model are accompanied by reductions in the magnitudes of the induction and dispersion constributions. The best estimate of the energy for binding an isolated water molecule to the surface obtained from the cluster model calculations is in good agreement with that obtained from the DMC calculations using a 2-layer slab model with periodic boundary conditions. © 2012 the Owner Societies.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Karalti, O
Alfè, D
Gillan, MJ
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 7 June 2012
Date Type: Publication
Journal or Publication Title: Physical Chemistry Chemical Physics
Volume: 14
Number: 21
Page Range: 7846 - 7853
DOI or Unique Handle: 10.1039/c2cp00015f
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1463-9076
PubMed ID: 22535216
Date Deposited: 12 Nov 2012 15:04
Last Modified: 02 Feb 2019 15:56


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