Density Functional Cluster Description of Ionic Materials: Improved Boundary Conditions for MgO Clusters with the Help of Cation Model Potentials Full article
| Journal |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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| Output data | Year: 1997, Volume: 65, Number: 5, Pages: 975-986 Pages count : 12 DOI: 10.1002/(SICI)1097-461X(1997)65:5<975::AID-QUA60>3.0.CO;2-T | ||||||
| Tags | AB-INITIO; MgO(001) SURFACE; FREQUENCY-SHIFT; COMOLECULES; ENERGY; APPROXIMATION; CHEMISORPTION; SPECTROSCOPY; ADSORPTION | ||||||
| Authors |
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| Affiliations |
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Funding (4)
| 1 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | 93-1876-ext |
| 2 | German Research Foundation | |
| 3 | Bayerischer Forschungsverbund Katalyse | |
| 4 | Verband der Chemischen Industrie |
Abstract:
Ionic materials can be conveniently described by quantum mechanical cluster models. In these models the electrostatic field of the crystal surrounding is often taken into account by embedding the cluster in an array of point charges (PCs). However, anions at the cluster boundary can be strongly polarized by neighboring positive PCs. These artifacts can be significantly reduced if a model potential description is employed for the nearest-neighbor cations of the surrounding. We have implemented a scheme of total ion model potentials (TIMP) in the density functional code LCGTO-DF. In the present work we compare a number of electronic properties of MgO(001) models, like core-level splittings, electron affinity, and electrostatic potential, computed with the help of TIMP embedding to results obtained for the same clusters surrounded by PCs only. The cluster models range from MgO58− to Mg25O25. Adsorption of a CO molecule on TIMP embedded cluster models of a regular surface site and the three-coordinated corner Mg2+ site is also considered.
Cite:
Yudanov I.V.
, Nasluzov V.A.
, Neyman K.M.
, Rösch N.
Density Functional Cluster Description of Ionic Materials: Improved Boundary Conditions for MgO Clusters with the Help of Cation Model Potentials
International Journal of Quantum Chemistry. 1997. V.65. N5. P.975-986. DOI: 10.1002/(SICI)1097-461X(1997)65:5<975::AID-QUA60>3.0.CO;2-T WOS Scopus РИНЦ ANCAN OpenAlex
Density Functional Cluster Description of Ionic Materials: Improved Boundary Conditions for MgO Clusters with the Help of Cation Model Potentials
International Journal of Quantum Chemistry. 1997. V.65. N5. P.975-986. DOI: 10.1002/(SICI)1097-461X(1997)65:5<975::AID-QUA60>3.0.CO;2-T WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Mar 29, 1997 |
| Accepted: | Jun 19, 1997 |
| Published print: | Dec 5, 1997 |
| Published online: | Dec 6, 1998 |
Identifiers:
| Web of science: | WOS:A1997YG65000060 |
| Scopus: | 2-s2.0-0001391937 |
| Elibrary: | 13268672 |
| Chemical Abstracts: | 1997:760939 |
| Chemical Abstracts (print): | 128:66624 |
| OpenAlex: | W2143023428 |