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Influence of substrate dynamics on CO-MgO(001) bonding-using molecular dynamics snapshots in quantum-chemical calculations
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, no 11, 5473-5479 p.Article in journal (Refereed) Published
Abstract [en]

Combined molecular dynamics (MD) and quantum mechanics QM) calculations have been performed for CO adsorbed on MgO(001) at 50 K. The changes in the adsorption energy caused by the surface dynamics have been analyzed, and a clear correlation was found between the dynamic variation of the adsorption energy and the electrostatic field above the adsorption site. By separating the electrostatic contributions arising from the local structure at the adsorption site from those originating from the rest of the slab, a linear expression of these contributions could be fitted which closely reproduces the dynamic changes in the adsorption energy. Using this simple linear expression, the distribution of adsorption energies for CO above the Mg2+ sites on the MgO(001) surface at 50, 80, and 150 K have been predicted.

Place, publisher, year, edition, pages
2006. Vol. 110, no 11, 5473-5479 p.
Keyword [en]
ab-initio, mgo(001) surface, adsorption energy, oxide surfaces, co adsorption, cluster model, mgo surfaces, basis-sets, co/mgo(001), potentials
URN: urn:nbn:se:kth:diva-15549ISI: 000236294300046OAI: diva2:333590
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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