Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au (111): \"Push-back\" vs Dipolar Effects (Articolo in rivista)

Type
Label
  • Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au (111): \"Push-back\" vs Dipolar Effects (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp204720a (literal)
Alternative label
  • A. Terentjevs, M. P. Steele, M. L. Blumfeld, N. Ilyas, L. L. Kelly, E. Fabiano, O. L. A. Monti, F. Della Sala (2011)
    Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au (111): "Push-back" vs Dipolar Effects
    in Journal of physical chemistry. C. (Online)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • A. Terentjevs, M. P. Steele, M. L. Blumfeld, N. Ilyas, L. L. Kelly, E. Fabiano, O. L. A. Monti, F. Della Sala (literal)
Pagina inizio
  • 21128 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 115 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy Department of Chemistry and Biochemistry, The University of Arizona, 1306 East University Boulevard, Tucson, Arizona 85721, United States Center for Biomolecular Nanotechnologies@UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, I-73010 Arnesano (LE), Italy (literal)
Titolo
  • Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au (111): \"Push-back\" vs Dipolar Effects (literal)
Abstract
  • We investigate the interfacial electronic structure of the dipolar organic semiconductor vanadyl naphthalocyanine on Au(111) in a combined computational and experimental approach to understand the role of the permanent molecular dipole moment on energy-level alignment at this interface. First-principles Density Functional Theory (DFT) calculations on such large systems are challenging, due to the large computational cost and the need to accurately consider dispersion interactions. Our DFT results with dispersion correction show a molecular deformation upon adsorption but no strong chemical bond formation. Ultraviolet photoelectron spectroscopy measurements show a considerable workfunction change of -0.73(2) eV upon growth of the first monolayer, which is well reproduced by the DFT calculations. This shift originates from a large electron density \"push-back\" effect at the gold surface, whereas the large out-of-plane vanadyl dipole moment plays only a minor role. (literal)
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