Department: Química Física i Inorgànica
URV's Author/s: RICART PLA, JOSE MANUEL F. Illas J. Rubio
Keywords: Chemisorption cluster model SCF ab initio
Abstract: 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.
Research group: Química Quàntica
Thematic Areas: Química Chemistry Química
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1098-0121
Author identifier: 0000-0002-2610-5535
Last page: 8075
Journal volume: 31
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.8068
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1103/PhysRevB.31.8068
Entity: Universitat Rovira i Virgili
Journal publication year: 1985
First page: 8068
Publication Type: Artículo Article Article
Repositori URV