Departamento: Química Física i Inorgànica

Autor/es de la URV: RICART PLA, JOSE MANUEL F. Illas J. Rubio

Palabras clave: Chemisorption cluster model SCF ab initio

Resumen: 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.

Grupo de investigación: Química Quàntica

Áreas temáticas: Química Chemistry Química

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 1098-0121

Identificador del autor: 0000-0002-2610-5535

Página final: 8075

Volumen de revista: 31

Versión del articulo depositado: info:eu-repo/semantics/publishedVersion

Enlace a la fuente original: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.8068

DOI del artículo: 10.1103/PhysRevB.31.8068

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 1985

Página inicial: 8068

Tipo de publicación: Artículo Article Article