Ab initio hartree-fock investigation of the interaction between hydrogen monolayers and beryllium slabs |
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| Authors: | Giuliana Angonoa Jaroslav Koutecký Alexander N. Ermoshkin Cesare Pisani |
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| Affiliation: | Institut für Physikalische Chemie, Freie Universität Berlin, D-1000 Berlin 33, Fed. Rep. of Germany;Institute of Theoretical Chemistry, University of Turin, 1-10125 Turin, Italy |
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| Abstract: | A Hartree-Fock SCF ab initio investigation is presented in which the hydrogen chemisorption at high coverage on the beryllium (0001) surface is simulated as a symmetrical interaction of two H monolayers with both sides of the Be film or as a nonsymmetrical model with one H monolayer interacting with one surface of a Be film. Relatively strong chemisorption bonds are found at two (“open” and “eclipsed” positions) of the three high-symmetry chemisorption sites. The results of this investigation are compared with the results obtained with the approaches based on cluster models |
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