The interaction between a monolayer of single-molecule magnets and a metal surface

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dc.contributorVirginia Tech. Physics Departmenten
dc.contributor.authorBarraza-Lopez, Salvadoren
dc.contributor.authorAvery, Michael C.en
dc.contributor.authorPark, Kyungwhaen
dc.contributor.departmentPhysicsen
dc.date.accessed2015-04-24en
dc.date.accessioned2015-05-21T15:46:23Zen
dc.date.available2015-05-21T15:46:23Zen
dc.date.issued2008-04-01en
dc.description.abstractWe calculate within density functional theory (DFT) and the LSDA+U formalism the electronic properties of a nanostructure in which single-molecule magnets Mn(12) are adsorbed via thiol groups onto the Au(111) surface. Our DFT calculation shows 1.23 electrons being transferred from the surface to the Mn(12) molecule, dominated by the tail on the electronic charge distribution from the gold slab. LSDA+U calculations reveal that the on-site Coulomb repulsion U does not alter the direction of the electronic charge transfer obtained from DFT, because the gold Fermi level still lies above the lowest unoccupied molecular orbital (LUMO). The U term opens up the energy gap between the highest occupied molecular orbital (HOMO) and the LUMO for an isolated standard Mn(12) but it minimally affects the gap for a sulfur-terminated Mn(12). (c) 2008 American Institute of Physics.en
dc.description.sponsorshipJeffress Memorial Trusten
dc.description.sponsorshipNational Center for Supercomputing Applications. SGI Altix Linux Supercluster - Contract No. DMR060009Nen
dc.description.sponsorshipVirginia Techen
dc.format.extent4 pagesen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationBarraza-Lopez, Salvador, Avery, Michael C., Park, Kyungwha (2008). The interaction between a monolayer of single-molecule magnets and a metal surface. Journal of Applied Physics, 103(7). doi: 10.1063/1.2830014en
dc.identifier.doihttps://doi.org/10.1063/1.2830014en
dc.identifier.issn0021-8979en
dc.identifier.urihttp://hdl.handle.net/10919/52378en
dc.identifier.urlhttp://scitation.aip.org/content/aip/journal/jap/103/7/10.1063/1.2830014en
dc.language.isoen_USen
dc.publisherAmerican Institute of Physicsen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectGolden
dc.subjectDensity functional theoryen
dc.subjectMonolayersen
dc.subjectCharge transferen
dc.subjectFermi levelsen
dc.titleThe interaction between a monolayer of single-molecule magnets and a metal surfaceen
dc.title.serialJournal of Applied Physicsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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