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http://hdl.handle.net/2445/9771
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ricart, Josep M. | cat |
dc.contributor.author | Rubio Martínez, Jaime | cat |
dc.contributor.author | Illas i Riera, Francesc | cat |
dc.date.accessioned | 2009-10-22T10:23:48Z | - |
dc.date.available | 2009-10-22T10:23:48Z | - |
dc.date.issued | 1990 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/9771 | - |
dc.description.abstract | Chemisorption of group-III metal adatoms on Si(111) and Ge(111) has been studied through the ab initio Hartree-Fock method including nonempirical pseudopotentials and using cluster models to simulate the surface. Three different high-symmetry sites (atop, eclipsed, and open) have been considered by using X4H9, X4H7, and X6H9 (X=Si,Ge) cluster models. In a first step, ideal surface geometries have been used. Metal-induced reconstruction upon chemisorption has also been taken into account. Equilibrium distances, binding energies, and vibrational frequencies have been obtained and compared with available experimental data. From binding-energy considerations, the atop and eclipsed sites seem to be the most favorable ones and thus a coadsorption picture may be suggested. Group-III metals exhibit a similar behavior and the same is true for Si(111) and Ge(111) surfaces when chemisorption is considered. | eng |
dc.format.extent | 9 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.42.5212 | cat |
dc.relation.ispartof | Physical Review B, 1990, vol. 42, núm. 8, p. 5212-5220. | eng |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.42.5212 | - |
dc.rights | (c) The American Physical Society, 1990 | eng |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Química de superfícies | cat |
dc.subject.classification | Absorció | cat |
dc.subject.classification | Sòlids | cat |
dc.subject.classification | Semiconductors | cat |
dc.subject.classification | Teoria de l'aproximació | cat |
dc.subject.other | Surface chemistry | eng |
dc.subject.other | Absorption | - |
dc.subject.other | Solids | - |
dc.subject.other | Semiconductors | eng |
dc.subject.other | Approximation theory | eng |
dc.title | Chemisorption of group-III metals on the Si(111) and Ge(111) surfaces: An ab initio study | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 60499 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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