Departament: Química Física i Inorgànica
Autor/s de la URV: RICART PLA, JOSE MANUEL F. Illas J. Rubio
Paraules clau: Chemisorption cluster model SCF ab initio
Resum: The interaction of atomic F and Cl with Si4H9 and Ge4H9 cluster models has been studied by using ab initio pseudopotentials and basis sets of increasing complexity. The results show that the effect of d orbitals is important in order to reproduce the experimental findings. However, the use of polarization functions in the atoms which are directly involved in the chemisorption bond leads to results which are very close to those obtained using extended basis sets. The local nature of the chemisorption bond is also interpreted by means of a Mulliken population analysis. For F-Si4H9 and Cl-Si4H9 the present results are in good agreement with previous ab initio all-electron calculations, and for the chemisorption of Cl on Si(111) and Ge(111) surfaces, good agreement is found with respect to the available experimental results as well as with previous slab calculations based on the local-density-functional formalism.
Grup de recerca: Química Quàntica
Àrees temàtiques: Química Chemistry Química
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1098-0121
Identificador de l'autor: 0000-0002-2610-5535
Pàgina final: 8075
Volum de revista: 31
Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
Enllaç font original: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.8068
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.1103/PhysRevB.31.8068
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 1985
Pàgina inicial: 8068
Tipus de publicació: Artículo Article Article
Repositori URV