title: Experimental and theoretical investigation of the pyrrole/Al(100) interface.
abstract: The electronic properties of the pyrrole/Al(100) interface have been investigated from both a theoretical and experimental point of view. Electron energy loss spectroscopy (EELS) in specular reflection geometry does not reveal modification of the electronic structure of the molecule when adsorbed on the Al surface. EELS results and the low desorption temperature of pyrrole indicate a weak molecule/metal interaction. Ab initio calculations in the framework of the single-particle density functional theory within the local density approximation was used to investigate the adsorption energy and geometry. The low adsorption energy, -0.51 eV per molecule, and the high N-Al distance, 1.98 A, confirm the weak interaction of pyrrole adsorbed on the Al surface.
authors.affiliation: Dipartimento di Fisica and CNISM Università Roma Tre, Roma, Italy. ruocco@fis.uniroma3.it
authors.forename: Alessandro
authors.initials: A
authors.lastname: Ruocco
authors.forename: Letizia
authors.initials: L
authors.lastname: Chiodo
authors.forename: Massimo
authors.initials: M
authors.lastname: Sforzini
authors.forename: Maurizia
authors.initials: M
authors.lastname: Palummo
authors.forename: Patrizia
authors.initials: P
authors.lastname: Monachesi
authors.forename: Giovanni
authors.initials: G
authors.lastname: Stefani
mesh_terms: D000327:Adsorption; D000535:Aluminum / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011758:Pyrroles / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D011758:Pyrroles; D000535:Aluminum