Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/9733
Title: Nonempirical cluster-model study of the chemisorption of atomic hydrogen on the (111) surface of diamondlike crystals
Author: Barone, Vincenzo
Lelj, Francesco
Russo, Nino
Toscano, Marirosa
Illas i Riera, Francesc
Rubio Martínez, Jaime
Keywords: Química de superfícies
Absorption
Surface chemistry
Absorció
Issue Date: 1986
Publisher: The American Physical Society
Abstract: The interaction of atomic hydrogen with C4H9, Si4H9, and Ge4H9 model clusters has been studied using all-electron and pseudopotential ab initio Hartree-Fock computations with basis sets of increasing flexibility. The results show that the effect of polarization functions is important in order to reproduce the experimental findings, but their inclusion only for the atoms directly involved in the chemisorption bond is usually sufficient. For the systems H-C4H9 and H-Si4H9 all-electron and pseudopotential results are in excellent agreement when basis sets of comparable quality are used. Besides, semiempirical modified-neglect-of-differential-overlap computations provide quite reliable results both for diamond and silicon and have been used to investigate larger model clusters. The results confirm the local nature of chemisorption and further justify the use of minimal X4H9 model clusters.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.34.7203
It is part of: Physical Review B, 1986, vol. 34, núm. 10, p. 7203-7208.
URI: http://hdl.handle.net/2445/9733
ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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