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Article: First-principles analysis of the STM image heights of styrene on Si(100)

TitleFirst-principles analysis of the STM image heights of styrene on Si(100)
Authors
Issue Date2007
PublisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/
Citation
Physical Review B - Condensed Matter And Materials Physics, 2007, v. 76 n. 4 How to Cite?
AbstractWe report on theoretical investigations of scanning tunneling spectroscopy (STM) image heights on Si(100). Calculations are performed using density functional theory (DFT) within the Keldysh nonequilibrium Green's function (NEGF) formalism. The nonequilibrium potential drop between Si(100) and a STM tip is determined self-consistently. This potential drop is found to play an important role in the calculated image height characteristics of adsorbed hydrocarbons by lowering the vacuum barrier and shifting molecular levels. Numerical data collected for image heights of styrene against a hydrogen passivated Si(100) background are found to agree quantitatively with the corresponding experimental results. We also present a comparison between results obtained by the NEGF-DFT formalism and the Tersoff-Hamann approximation, showing that nonequilibrium analysis can be important in the study of STM image heights of molecules. © 2007 The American Physical Society.
Persistent Identifierhttp://hdl.handle.net/10722/132524
ISSN
2014 Impact Factor: 3.736
2015 SCImago Journal Rankings: 1.933
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorBevan, KHen_HK
dc.contributor.authorZahid, Fen_HK
dc.contributor.authorKienle, Den_HK
dc.contributor.authorGuo, Hen_HK
dc.date.accessioned2011-03-28T09:25:49Z-
dc.date.available2011-03-28T09:25:49Z-
dc.date.issued2007en_HK
dc.identifier.citationPhysical Review B - Condensed Matter And Materials Physics, 2007, v. 76 n. 4en_HK
dc.identifier.issn1098-0121en_HK
dc.identifier.urihttp://hdl.handle.net/10722/132524-
dc.description.abstractWe report on theoretical investigations of scanning tunneling spectroscopy (STM) image heights on Si(100). Calculations are performed using density functional theory (DFT) within the Keldysh nonequilibrium Green's function (NEGF) formalism. The nonequilibrium potential drop between Si(100) and a STM tip is determined self-consistently. This potential drop is found to play an important role in the calculated image height characteristics of adsorbed hydrocarbons by lowering the vacuum barrier and shifting molecular levels. Numerical data collected for image heights of styrene against a hydrogen passivated Si(100) background are found to agree quantitatively with the corresponding experimental results. We also present a comparison between results obtained by the NEGF-DFT formalism and the Tersoff-Hamann approximation, showing that nonequilibrium analysis can be important in the study of STM image heights of molecules. © 2007 The American Physical Society.en_HK
dc.languageengen_US
dc.publisherAmerican Physical Society. The Journal's web site is located at http://prb.aps.org/en_HK
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physicsen_HK
dc.titleFirst-principles analysis of the STM image heights of styrene on Si(100)en_HK
dc.typeArticleen_HK
dc.identifier.emailZahid, F: fzahid@hku.hken_HK
dc.identifier.authorityZahid, F=rp01472en_HK
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1103/PhysRevB.76.045325en_HK
dc.identifier.scopuseid_2-s2.0-34547125581en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34547125581&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume76en_HK
dc.identifier.issue4en_HK
dc.identifier.eissn1550-235X-
dc.identifier.isiWOS:000248540000078-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridBevan, KH=14420823900en_HK
dc.identifier.scopusauthoridZahid, F=8568996000en_HK
dc.identifier.scopusauthoridKienle, D=14018178800en_HK
dc.identifier.scopusauthoridGuo, H=16236337600en_HK

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