Adsorption of He and Ne on regular, irregular and defected surfaces of LiH crystal: ab initio study
| Autor: | M. M. Abd El-Rahman, M. M. Assem, A.S. Shalabi, S. Abdel-Aal, M. A. Kamel |
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| Rok vydání: | 1999 |
| Předmět: |
Steric effects
Chemistry Binding energy Ab initio chemistry.chemical_element General Chemistry Condensed Matter Physics Molecular physics Ion Condensed Matter::Materials Science Neon Adsorption Ab initio quantum chemistry methods Physics::Atomic and Molecular Clusters Materials Chemistry Physics::Chemical Physics Atomic physics Helium |
| Zdroj: | Solid State Communications. 111:735-740 |
| ISSN: | 0038-1098 |
| DOI: | 10.1016/s0038-1098(99)00223-9 |
| Popis: | An attempt has been made to simulate LiH crystal surface and to examine the binding energies and configurations of He and Ne on regular (flat), irregular (kinks and steps) and defected (cation vacancies, F+, F and F−) surfaces using the Hartree–Fock SCF and second order Moller–Plesset perturbation methods of ab initio theory. The adatom–surface interactions were modified dramatically in the presence of irregular and defected surfaces and the most stable adsorption was associated with the cation vacancies, anion vacancies as well as the cation three-coordinated kinks above which the adatoms were tilted 45° away from the surface normal. Repulsive interactions and steric constraints are shown to play the dominant role. |
| Databáze: | OpenAIRE |
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