C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction
Entity
UAM. Departamento de Física Teórica de la Materia CondensadaPublisher
American Institute of PhysicsDate
2011-01-28Citation
10.1063/1.3521271
Journal of Chemical Physics 134.4 (2011): 044701
ISSN
0021-9606 (print); 1089-7690 (online)DOI
10.1063/1.3521271Funded by
This work is supported by Spanish MICIIN under Contracts No. MAT2007-60966 and No. FIS2010-16046, the CAM under Contract No. S2009/MAT-1467, and the European Project MINOTOR (Grant No. FP7-NMP-228424). E.A. gratefully acknowledges financial support by the Consejería de Educación of the CAM and the FSE. J.I.M. acknowledges funding from Spanish MICINN through Juan de la Cierva Program.Project
info:eu-repo/grantAgreement/EC/FP7/228424; Comunidad de Madrid. S2009/MAT-1467/NANOOBJETOSEditor's Version
http://dx.doi.org/10.1063/1.3521271Subjects
Gold; Band gap; Monolayers; Charge transfer; Density functional theory; FísicaNote
The following article appeared in Journal of Chemical Physics 134.4 (2011): 044701 and may be found at http://scitation.aip.org/content/aip/journal/jcp/134/4/10.1063/1.3521271.Rights
© 2011 American Institute of Physics.Abstract
We analyze the benzene/Au(111) interface taking into account chargingenergy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model.
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Google Scholar:Abad González, Enrique
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Dappe, Yannick J.
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Martínez, José Ignacio
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Flores Sintas, Fernando
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Ortega Mateo, José
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