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dc.contributor.authorFadlallah, M M
dc.contributor.authorEckern, U
dc.contributor.authorRomero, A H
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2016-02-21T14:24:46Z
dc.date.available2016-02-21T14:24:46Z
dc.date.issued2015-12-21
dc.identifier.citationElectronic transport properties of (fluorinated) metal phthalocyanine 2015, 18 (1):013003 New Journal of Physics
dc.identifier.issn1367-2630
dc.identifier.doi10.1088/1367-2630/18/1/013003
dc.identifier.urihttp://hdl.handle.net/10754/596863
dc.description.abstractThe magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.
dc.description.sponsorshipWe thank A A Maarouf, I Rungger, and C Schuster for fruitful discussions, and acknowledge financial support by the Deutsche Forschungsgemeinschaft (through TRR 80). AHR acknowledges the support by the Marie Curie Actions from the European Union in the international incoming fellowships (grant PIIFR-GA-2011-911070), and the Donors of the American Chemical Society Petroleum Research Fund under contract 54075-ND10 for partial support of this research. Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
dc.language.isoen
dc.publisherIOP Publishing
dc.relation.urlhttp://stacks.iop.org/1367-2630/18/i=1/a=013003?key=crossref.d14211e9ebbafdde38f75fd253452f4d
dc.rightsContent from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. http://creativecommons.org/licenses/by/3.0/
dc.titleElectronic transport properties of (fluorinated) metal phthalocyanine
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalNew Journal of Physics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionInstitut für Physik, Universität Augsburg, D-86135 Augsburg, Germany
dc.contributor.institutionPhysics Department, Faculty of Science, Benha University, Benha, Egypt
dc.contributor.institutionCentre for Fundamental Physics, Zewail City of Science and Technology, Giza, Egypt
dc.contributor.institutionPhysics Department, West Virginia University, Morgantown, WV 26506-6315, USA
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-13T14:07:56Z


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