Please use this identifier to cite or link to this item: http://hdl.handle.net/2307/318
Title: Experimental and Theoretical Investigation of the Pyrrole/Al(100)Interface
Authors: Ruocco, Alessandro
Chiodo, Letizia
Sforzini, Massimo
Palummo, Maurizia
Monachesi, Patrizia
Stefani, Giovanni
Keywords: PYRROLE C4H4NH
ADSORPTION
1ST-PRINCIPLES
CHEMISORPTION
CONFIGURATION
Al(100)
EELS
Issue Date: Dec-2009
Publisher: American Chemical Society
Abstract: The electronic properties of the pyrrole/Al(100) interface have beeninvestigated from both a theoretical and experimental point of view.Electron energy loss spectroscopy (EELS) in specular reflectiongeometry does not reveal modification of the electronic structure ofthe molecule when adsorbed on the Al surface. EELS results and the lowdesorption temperature of pyrrole indicate a weak molecule/metalinteraction. Ab initio calculations in the framework of thesingle-particle density functional theory within the local densityapproximation was used to investigate the adsorption energy andgeometry. The low adsorption energy, -0.51 eV per molecule, and thehigh N-Al distance, 1.98 angstrom, confirm the weak interaction ofpyrrole adsorbed on the Al Surface.
URI: http://hdl.handle.net/2307/318
ISSN: 1089-5639
DOI: 10.1021/jp905537g
Appears in Collections:A - Articolo su rivista
X_Dipartimento di Fisica 'Edoardo Amaldi'

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