Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/9724
Title: Ab initio cluster-model study of the on-top chemisorption of F and Cl on Si(111) and Ge(111) surfaces
Author: Illas i Riera, Francesc
Rubio Martínez, Jaime
Ricart, J. M.
Keywords: Química de superfícies
Absorció
Clústers
Surface chemistry
Absorption
Clústers
Issue Date: 1985
Publisher: The American Physical Society
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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.31.8068
It is part of: Physical Review B, 1985, vol. 31, núm. 12, p. 8068-8075.
URI: http://hdl.handle.net/2445/9724
ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

Files in This Item:
File Description SizeFormat 
3131.pdf1.42 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.