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Title: Molecular adsorption and multilayer growth of pentacene on Cu(100): Layer structure and energetics

Abstract

We used the partial charge tight binding method to perform a full structure optimization to determine equilibrium adsorption geometries, energetics, and local charge redistribution for molecular adsorption and multilayer growth of pentacene on Cu(100). We found that single molecule adsorption induces only a localized perturbation of the metal lattice which is limited to the topmost layers. At saturation coverage four stable topologies (Brick, Wave, Lines and Zigzag) were identified, all based on pentacene molecules lying flat on the metal surface and with the central phenyl ring adsorbed in top position. Only two (Brick and Wave) out of the four structures are able to sustain multilayer growth. In both cases, assembling beyond the second layer corresponds to a transition from the flat to a tilted geometry, in which the pentacenes adopt a face-plane-face arrangement leading to a herringbone structure. The energetics of the different structure are reported as a function of the molecular number density of the pentacene multilayer by calculating cohesive, stress, and electrostatic energies. The dominant tilted molecular orientation in the pentacene multilayer is in agreement with the average tilt angle of 65 deg. between the molecular plane and the Cu surface derived by near edge x-ray absorption spectroscopymore » of a four monolayer pentacene film deposited on Cu(100)« less

Authors:
 [1];  [2]; ;  [1]
  1. CNR, Institute of Complex Systems, Sez. Montelibretti, Via Salaria, Km. 29.3, 00016 Monterotondo Scalo (Italy)
  2. (Italy)
Publication Date:
OSTI Identifier:
20957812
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 15; Other Information: DOI: 10.1103/PhysRevB.75.155401; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTROSCOPY; ADSORPTION; COPPER; GEOMETRY; LAYERS; MOLECULES; ORGANIC SEMICONDUCTORS; PENTACENE; SURFACES; THIN FILMS; X-RAY SPECTROSCOPY

Citation Formats

Satta, M., Dipartimento di Fisica dell'Universita di Roma 'La Sapienza', Piazzale Aldo Moro 5, 00185 Rome, Iacobucci, S., and Larciprete, R. Molecular adsorption and multilayer growth of pentacene on Cu(100): Layer structure and energetics. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.155401.
Satta, M., Dipartimento di Fisica dell'Universita di Roma 'La Sapienza', Piazzale Aldo Moro 5, 00185 Rome, Iacobucci, S., & Larciprete, R. Molecular adsorption and multilayer growth of pentacene on Cu(100): Layer structure and energetics. United States. doi:10.1103/PHYSREVB.75.155401.
Satta, M., Dipartimento di Fisica dell'Universita di Roma 'La Sapienza', Piazzale Aldo Moro 5, 00185 Rome, Iacobucci, S., and Larciprete, R. Sun . "Molecular adsorption and multilayer growth of pentacene on Cu(100): Layer structure and energetics". United States. doi:10.1103/PHYSREVB.75.155401.
@article{osti_20957812,
title = {Molecular adsorption and multilayer growth of pentacene on Cu(100): Layer structure and energetics},
author = {Satta, M. and Dipartimento di Fisica dell'Universita di Roma 'La Sapienza', Piazzale Aldo Moro 5, 00185 Rome and Iacobucci, S. and Larciprete, R.},
abstractNote = {We used the partial charge tight binding method to perform a full structure optimization to determine equilibrium adsorption geometries, energetics, and local charge redistribution for molecular adsorption and multilayer growth of pentacene on Cu(100). We found that single molecule adsorption induces only a localized perturbation of the metal lattice which is limited to the topmost layers. At saturation coverage four stable topologies (Brick, Wave, Lines and Zigzag) were identified, all based on pentacene molecules lying flat on the metal surface and with the central phenyl ring adsorbed in top position. Only two (Brick and Wave) out of the four structures are able to sustain multilayer growth. In both cases, assembling beyond the second layer corresponds to a transition from the flat to a tilted geometry, in which the pentacenes adopt a face-plane-face arrangement leading to a herringbone structure. The energetics of the different structure are reported as a function of the molecular number density of the pentacene multilayer by calculating cohesive, stress, and electrostatic energies. The dominant tilted molecular orientation in the pentacene multilayer is in agreement with the average tilt angle of 65 deg. between the molecular plane and the Cu surface derived by near edge x-ray absorption spectroscopy of a four monolayer pentacene film deposited on Cu(100)},
doi = {10.1103/PHYSREVB.75.155401},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 15,
volume = 75,
place = {United States},
year = {Sun Apr 15 00:00:00 EDT 2007},
month = {Sun Apr 15 00:00:00 EDT 2007}
}