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dc.contributor.authorSouza, A. M.
dc.contributor.authorRungger, I.
dc.contributor.authorPemmaraju, C. D.
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorSanvito, S.
dc.date.accessioned2015-05-14T12:08:45Z
dc.date.available2015-05-14T12:08:45Z
dc.date.issued2013-10-07
dc.identifier.citationConstrained-DFT method for accurate energy-level alignment of metal/molecule interfaces 2013, 88 (16) Physical Review B
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.doi10.1103/PhysRevB.88.165112
dc.identifier.urihttp://hdl.handle.net/10754/552845
dc.description.abstractWe present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on Li(100), allows us to evaluate charge-transfer energies, as well as the spatial distribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate distance, and investigate the effects arising from image-charge confinement and local charge neutrality violation. For benzene on Li(100) we find that the image-charge plane is located at about 1.8 Å above the Li surface, and that our calculated charge-transfer energies compare perfectly with those obtained with a classical electrostatic model having the image plane located at the same position. The methodology outlined here can be applied to study any metal/organic interface in the weak coupling limit at the computational cost of a total energy calculation. Most importantly, as the scheme is based on total energies and not on correcting the Kohn-Sham quasiparticle spectrum, accurate results can be obtained with local/semilocal exchange and correlation functionals. This enables a systematic approach to convergence.
dc.publisherAmerican Physical Society (APS)
dc.relation.urlhttp://link.aps.org/doi/10.1103/PhysRevB.88.165112
dc.relation.urlhttp://arxiv.org/abs/1309.6981
dc.rightsArchived with thanks to Physical Review B
dc.titleConstrained-DFT method for accurate energy-level alignment of metal/molecule interfaces
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.journalPhysical Review B
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionSchool of Physics and CRANN, Trinity College, Dublin 2, Ireland
dc.identifier.arxivid1309.6981
kaust.personSchwingenschlögl, Udo
dc.versionv1
refterms.dateFOA2018-06-13T10:00:21Z
dc.date.posted2013-09-26


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