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Theoretical study of water coverage on MgO surfaces
Author(s) -
Almeida A. L.,
Martins J. B. L.,
Taft C. A.,
Longo E.,
Lester W. A.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)71:2<153::aid-qua4>3.0.co;2-h
Subject(s) - mulliken population analysis , chemistry , charge (physics) , ab initio , molecule , cluster (spacecraft) , binding energy , adsorption , computational chemistry , atomic physics , charge density , bond length , molecular physics , chemical physics , density functional theory , physics , organic chemistry , quantum mechanics , computer science , programming language
Ab initio and semiempirical calculations have been performed on an (MgO) 16 cluster model in order to study the effects of water coverage on pure MgO (100) surfaces. The geometries of various adsorbed water molecules have been optimized and the binding energies, charge transfer, and preferential sites of interaction analyzed. We have used Mulliken and natural bond population analysis methods in order to analyze charge distributions and the direction of charge transfer processes. We have also investigated the effects of low and high coverage on energy gaps, density of states, self‐consistent field (SCF) orbital energies, and stretching frequencies. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 153–165, 1999