Size and shape dependence of the electrostatic potential in cluster models of the MgO(100) surface
- 1 January 1996
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 58 (3) , 241-250
- https://doi.org/10.1002/(sici)1097-461x(1996)58:3<241::aid-qua2>3.0.co;2-y
Abstract
No abstract availableKeywords
This publication has 29 references indexed in Scilit:
- Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide BasicityJournal of the American Chemical Society, 1994
- Convergence properties of the cluster model in the study of local perturbations in ionic systems. The case of bulk defects in MgOChemical Physics Letters, 1994
- An ab initio molecular orbital study on adsorption at the MgO surface. II. Site dependence of hydrogen chemisorption on the (MgO)4,6,8 clustersThe Journal of Chemical Physics, 1994
- Theoretical analysis of the O(1s) binding-energy shifts in alkaline-earth oxides: Chemical or electrostatic contributionsPhysical Review B, 1994
- Measures of ionicity of alkaline-earth oxides from the analysis ofab initiocluster wave functionsPhysical Review B, 1993
- An ab initio molecular orbital study on adsorption at the MgO surface. I. H2 chemisorption on the (MgO)4 clusterThe Journal of Chemical Physics, 1992
- Ab initio calculations for the adsorption of small molecules on metal oxide surfaces. I. Cluster calculations for carbon monoxide CO on nickel oxide NiO(100)The Journal of Chemical Physics, 1992
- Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surfaceInternational Journal of Quantum Chemistry, 1992
- Computer simulation of defects and reactions at oxide surfacesSurface Science Reports, 1992
- Size dependence of surface cluster models: CO adsorbed on Cu(100)Physical Review B, 1987