Quantum Monte Carlo calculations of H-2 dissociation on Si(001)

Simple item page
dc.contributor.authorFilippi, Claudia
dc.contributor.authorHealy, Sorcha B.
dc.contributor.authorKratzer, Peter
dc.contributor.authorPehlke, E
dc.contributor.authorScheffler, Matthias
dc.date.accessioned2017-09-08T09:15:49Z
dc.date.available2017-09-08T09:15:49Z
dc.date.issued2002
dc.description.abstractThe dissociative adsorption of H-2 on the Si(001) surface is theoretically investigated for several reaction pathways using quantum Monte Carlo methods. Our reaction energies and barriers are at large variance with those obtained with commonly used approximate exchange-correlation density functionals. Our results for adsorption support recent experimental findings, while, for desorption, the calculations give barriers in excess of the presently accepted experimental value, pinpointing the role of coverage effects and desorption from steps.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid166102
dc.identifier.citationFilippi, C., Healy, S. B., Kratzer, P., Pehlke, E. and Scheffler, M. (2002) 'Quantum Monte Carlo calculations of H-2 dissociation on Si(001)', Physical Review Letters, 89(16), 166102 (4pp). doi: 10.1103/PhysRevLett.89.166102en
dc.identifier.doi10.1103/PhysRevLett.89.166102
dc.identifier.issn0031-9007
dc.identifier.issn1079-7114
dc.identifier.issued16
dc.identifier.journaltitlePhysical Review Lettersen
dc.identifier.urihttps://hdl.handle.net/10468/4657
dc.identifier.volume89
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.urihttps://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.166102
dc.rights© 2002, American Physical Societyen
dc.subjectSilicon surfacesen
dc.subjectWave functionsen
dc.subjectab-initioen
dc.subjectDesorptionen
dc.subjectAdsorptionen
dc.subjectHydrogenen
dc.subjectMolecules|Si(100)en
dc.subjectEnergy|Sien
dc.titleQuantum Monte Carlo calculations of H-2 dissociation on Si(001)en
dc.typeArticle (peer-reviewed)en
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
3667.pdf
Size:
91.18 KB
Format:
Adobe Portable Document Format
Description:
Published Version
Download
Collections
Physics - Journal Articles