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

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