MO LCAO Approximation in Solid State Approach for Calculations OP Electronic Structure OP a Crystal Surface and Chemisorbed Molecule Full article
Conference |
Symposium on physics of solid surfaces = 2nd Symposium on surface physics 29 Sep - 3 Oct 1980 , Bechyňe |
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Source | Proceedings of the Symposium on Physics of Solid Surfaces Compilation, Elsevier. Amsterdam - Oxford - New York.1982. 282 c. ISBN 9780444997166. |
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Journal |
Studies in Surface Science and Catalysis
ISSN: 0167-2991 |
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Output data | Year: 1982, Volume: 9, Pages: 147-163 Pages count : 17 DOI: 10.1016/S0167-2991(08)64984-8 | ||
Authors |
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Abstract:
A scheme of calculation of the electronic structure of a solid state surface and chemisorbed molecules is discussed. The method of the Green's function and MO LCAO approximation are used which permits to perform calculations, taking into account the whole crystal but not its fragment only, with the accuracy adopted by quantum chemistry. Results of model calculations are presented: chemisorption of hydrogen-like. atom on the (100) face of the one-band crystal model and dispersion curves for the density of states of nickel (100) face.
Cite:
Tapilin V.M.
MO LCAO Approximation in Solid State Approach for Calculations OP Electronic Structure OP a Crystal Surface and Chemisorbed Molecule
In compilation Proceedings of the Symposium on Physics of Solid Surfaces. – Elsevier., 1982. – C.147-163. – ISBN 9780444997166. DOI: 10.1016/S0167-2991(08)64984-8 Scopus РИНЦ
MO LCAO Approximation in Solid State Approach for Calculations OP Electronic Structure OP a Crystal Surface and Chemisorbed Molecule
In compilation Proceedings of the Symposium on Physics of Solid Surfaces. – Elsevier., 1982. – C.147-163. – ISBN 9780444997166. DOI: 10.1016/S0167-2991(08)64984-8 Scopus РИНЦ
Dates:
Published print: | Jan 1, 1982 |
Published online: | Jan 1, 2009 |
Identifiers:
Scopus | 2-s2.0-77956962048 |
Elibrary | 30952310 |
Chemical Abstracts | 1982:187492 |
Chemical Abstracts (print) | 96:187492 |
OpenAlex | W36190866 |