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Titolo:
Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface
Autore:
Steckel, JA; Phung, T; Jordan, KD; Nachtigall, P;
Indirizzi:
Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA Univ Pittsburgh Pittsburgh PA USA 15260 pt Chem, Pittsburgh, PA 15260 USA Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USA Univ Pittsburgh Pittsburgh PA USA 15260 Simulat, Pittsburgh, PA 15260 USA Ctr Complex Mol Syst & Biomol, Prague 18223 8, Czech Republic Ctr Complex Mol Syst & Biomol Prague Czech Republic 18223 8 ech Republic Acad Sci Czech Republ, J Heyrovsky Phys Chem, CR-18223 Prague 8, Czech Republic Acad Sci Czech Republ Prague Czech Republic 8 3 Prague 8, Czech Republic
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 18, volume: 105, anno: 2001,
pagine: 4031 - 4038
SICI:
1520-6106(20010510)105:18<4031:CUOSAC>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; SCANNING-TUNNELING-MICROSCOPY; EXTENDED BASIS-SETS; VALENCE BASIS-SETS; TOTAL-ENERGY CALCULATIONS; PI-BONDED DIMERS; WAVE BASIS-SET; H-2 DESORPTION; DISSOCIATIVE ADSORPTION; MONOHYDRIDE PHASE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
75
Recensione:
Indirizzi per estratti:
Indirizzo: Jordan, KD Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA Univ Pittsburgh Pittsburgh PA USA 15260 ttsburgh, PA 15260 USA
Citazione:
J.A. Steckel et al., "Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface", J PHYS CH B, 105(18), 2001, pp. 4031-4038

Abstract

Slab and cluster models are used to study Hz desorption from a single dimer of the Si(100)-2 x 1 surface. The cluster models are constructed using geometries obtained from slab-model optimizations. The largest cluster model considered, Si89H62, contains eight surface dimers and gives reaction and activation energies for desorption nearly identical with the slab-model values when the same electronic structure method is used. The barrier for Hz desorption, calculated using the Si89H62 cluster model and the Becke3LYP functional, is 64.3 kcal/mol. When this result is corrected for the effects of basis set expansion and vibrational zero-point energy correction, the barrier decreases to about 61.0 kcal/mol, which is only 4.0 kcal/mol greater than the observed desorption barrier.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 30/10/20 alle ore 09:02:39