Theoretical study of water coverage on MgO surfaces

Journal Article · Wed Jan 20 04:00:00 EST 1999 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/(SICI)1097-461X(1999)71:2<153::AID-QUA4>3.0.CO;2-H· OSTI ID:308147

Almeida, A L; Martins, J B.L.; Taft, C A ^[1]; Longo, E ^[2]; Lester, Jr, W A ^[3]

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1. Centro Brasileiro de Pesquisas Fisicas, Rio de Janeiro (Brazil)
2. Univ. Federal de Sao Carlos, Sao Paulo (Brazil). Dept. de Quimica
3. Lawrence Berkeley National Lab., CA (United States). Chemical Sciences Div.

Ab initio and semiempirical calculations have been performed on an (MgO){sub 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. The authors have used Mulliken and natural bond population analysis methods in order to analyze charge distributions and the direction of charge transfer processes. They 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.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 308147
• Journal Information: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 3 Vol. 71; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION
BINDING ENERGY
ELECTRONIC STRUCTURE
ENERGY GAP
MAGNESIUM OXIDES
SORPTIVE PROPERTIES
WATER