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Titolo:
Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
Autore:
Pehlke, E; Kratzer, P;
Indirizzi:
Tech Univ Munich, Phys Dept T30, D-85747 Garching, Germany Tech Univ Munich Garching Germany D-85747 T30, D-85747 Garching, Germany Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany Max Planck Gesell Berlin Germany D-14195 r Inst, D-14195 Berlin, Germany
Titolo Testata:
PHYSICAL REVIEW B-CONDENSED MATTER
fascicolo: 4, volume: 59, anno: 1999,
pagine: 2790 - 2800
SICI:
0163-1829(19990115)59:4<2790:DSOHCO>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
SCANNING TUNNELING MICROSCOPY; SI(100) SURFACES; H-2 DESORPTION; DETAILED BALANCE; PHASE-DIAGRAM; ADSORPTION; SI; STEPS; DIFFUSION; GROWTH;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
67
Recensione:
Indirizzi per estratti:
Indirizzo: Pehlke, E Tech Univ Munich, Phys Dept T30, D-85747 Garching, Germany Tech Univ Munich Garching Germany D-85747 47 Garching, Germany
Citazione:
E. Pehlke e P. Kratzer, "Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces", PHYS REV B, 59(4), 1999, pp. 2790-2800

Abstract

Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and apply the generalized gradient approximation by Perdew and Wang to the exchange-correlation functional. We find the double-atomic-heightrebonded D-B step, which is known to be stable on the clean surface, to remain stable on partially hydrogen-covered surfaces. The H atoms preferentially bind to the Si atoms at the rebonded step edge, with a chemisorption energy difference with respect to the terrace sites >0.1 eV. A surface with rebonded single atomic height S-A and S-B steps gives very similar results. The interaction between H-Si-Si-H monohydride units is shown to be unimportant for the calculation of the step-edge hydrogen occupation. Our results confirm the interpretation and results of the recent H-2 adsorption experiments on vicinal Si surfaces by Raschke and Hofer described in the preceding paper. [S0163-1829(99)13303-4].

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Documento generato il 02/12/20 alle ore 17:35:52