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dc.contributor.authorAmin, Bin
dc.contributor.authorNazir, Safdar
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-08-27T09:50:01Z
dc.date.available2014-08-27T09:50:01Z
dc.date.issued2013-04-23
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.
dc.identifier.issn20452322
dc.identifier.doi10.1038/srep01705
dc.identifier.urihttp://hdl.handle.net/10754/325381
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.
dc.language.isoen
dc.publisherSpringer Nature
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/
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/
dc.titleMolecular distortion and charge transfer effects in ZnPc/Cu(111)
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalScientific Reports
dc.identifier.pmcidPMC3632879
dc.eprint.versionPublisher's Version/PDF
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, Mexico
dc.contributor.institutionSchool of Natural Sciences, University of California Merced, 5200 North Lake Road, Merced, CA 95343, United States
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personAmin, Bin
kaust.personNazir, Safdar
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-14T07:11:32Z
dc.date.published-online2013-04-23
dc.date.published-print2013-12


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This 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/
Except where otherwise noted, this item's license is described as This 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/