C{sub 6}H{sub 6}/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

Journal Article · Fri Jan 28 04:00:00 EST 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3521271· OSTI ID:21559992

Abad, E; Martinez, J I; Flores, F; Ortega, J ^[1]; Dappe, Y J ^[2]

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1. Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, ES-28049 Madrid (Spain)
2. Institut de Physique et Chimie des Materiaux de Strasbourg, UMR 7504 (CNRS-Universite de Strasbourg), 67034 Strasbourg (France)

We analyze the benzene/Au(111) interface taking into account charging energy 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.

• OSTI ID: 21559992
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 134; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
ALIGNMENT
AROMATICS
BENZENE
CALCULATION METHODS
CHARGE EXCHANGE
DENSITY
DENSITY FUNCTIONAL METHOD
DIPOLES
ELECTRONIC STRUCTURE
ELEMENTS
FUNCTIONS
GOLD
HYDROCARBONS
INTERACTIONS
INTERFACES
METALS
MULTIPOLES
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
SORPTION
TRANSITION ELEMENTS
VAN DER WAALS FORCES
VARIATIONAL METHODS
WORK FUNCTIONS