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Titolo:
AB-INITIO MOLECULAR-DYNAMICS STUDY OF THE DESORPTION OF D-2 FROM SI(100)
Autore:
GROSS A; BOCKSTEDTE M; SCHEFFLER M;
Indirizzi:
MAX PLANCK GESELL,FRITZ HABER INST,FARADAYWEG 4-6 D-14195 BERLIN GERMANY
Titolo Testata:
Physical review letters
fascicolo: 4, volume: 79, anno: 1997,
pagine: 701 - 704
SICI:
0031-9007(1997)79:4<701:AMSOTD>2.0.ZU;2-E
Fonte:
ISI
Lingua:
ENG
Soggetto:
PHONON-ASSISTED STICKING; HYDROGEN DESORPTION; MONOHYDRIDE PHASE; DETAILED BALANCE; H-2 DESORPTION; ADSORPTION; SURFACES; APPROXIMATION; TRANSITION; MECHANISM;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
35
Recensione:
Indirizzi per estratti:
Citazione:
A. Gross et al., "AB-INITIO MOLECULAR-DYNAMICS STUDY OF THE DESORPTION OF D-2 FROM SI(100)", Physical review letters, 79(4), 1997, pp. 701-704

Abstract

Ab initio molecular dynamics calculations of deuterium desorbing fromSi(100) have been performed in order to monitor the energy redistribution among the various D-2 and silicon degrees of freedom during the desorption process. The calculations show that a considerable part of the potential energy at the transition state to desorption is transferred to the silicon lattice. The deuterium molecules leave the surface vibrationally hot and rotationally cold, in agreement with thermal desorption experiments. The mean kinetic energy, however, is larger than found in a laser-induced desorption experiment. We discuss possible reasons for this discrepancy.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/12/20 alle ore 17:50:50