Molecular distortion and charge transfer effects in ZnPc/Cu(111)

Handle URI:
http://hdl.handle.net/10754/325381
Title:
Molecular distortion and charge transfer effects in ZnPc/Cu(111)
Authors:
Amin, B.; Nazir, S.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The adsorption geometry and electronic properties of a zinc-phthalocyanine molecule on a Cu(111) substrate are studied by density functional theory. In agreement with experiment, we find remarkable distortions of the molecule, mainly as the central Zn atom tends towards the substrate to minimize the Zn-Cu distance. As a consequence, the Zn-N chemical bonding and energy levels of the molecule are significantly modified. However, charge transfer induces metallic states on the molecule and therefore is more important for the ZnPc/Cu(111) system than the structural distortions.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Amin B, Nazir S, Schwingenschlögl U (2013) Molecular distortion and charge transfer effects in ZnPc/Cu(111). Sci Rep 3. doi:10.1038/srep01705.
Publisher:
Nature Publishing Group
Journal:
Scientific Reports
Issue Date:
23-Apr-2013
DOI:
10.1038/srep01705
PubMed Central ID:
PMC3632879
Type:
Article
ISSN:
20452322
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorAmin, B.en
dc.contributor.authorNazir, S.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-08-27T09:50:01Z-
dc.date.available2014-08-27T09:50:01Z-
dc.date.issued2013-4-23en
dc.identifier.citationAmin B, Nazir S, Schwingenschlögl U (2013) Molecular distortion and charge transfer effects in ZnPc/Cu(111). Sci Rep 3. doi:10.1038/srep01705.en
dc.identifier.issn20452322en
dc.identifier.doi10.1038/srep01705en
dc.identifier.urihttp://hdl.handle.net/10754/325381en
dc.description.abstractThe adsorption geometry and electronic properties of a zinc-phthalocyanine molecule on a Cu(111) substrate are studied by density functional theory. In agreement with experiment, we find remarkable distortions of the molecule, mainly as the central Zn atom tends towards the substrate to minimize the Zn-Cu distance. As a consequence, the Zn-N chemical bonding and energy levels of the molecule are significantly modified. However, charge transfer induces metallic states on the molecule and therefore is more important for the ZnPc/Cu(111) system than the structural distortions.en
dc.language.isoenen
dc.publisherNature Publishing Groupen
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.titleMolecular distortion and charge transfer effects in ZnPc/Cu(111)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalScientific Reportsen
dc.identifier.pmcidPMC3632879en
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionUnidad Académica de Sistemas Arrecifales (Puerto Morelos), Instituto de Ciencias Del Mar y Limnología, Universidad Nacional Autõnoma de México, Puerto Morelos, QR 77580, Mexicoen
dc.contributor.institutionSchool of Natural Sciences, University of California Merced, 5200 North Lake Road, Merced, CA 95343, United Statesen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorAmin, Binen
kaust.authorNazir, Safdaren
kaust.authorSchwingenschlögl, Udoen
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