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 angstrom, confirm the weak interaction of pyrrole adsorbed on the Al Surface.
Ruocco, A., Chiodo, L., Sforzini, M., Palummo, M., Monachesi, P., Stefani, G. (2009). Experimental and Theoretical Investigation of the Pyrrole/Al(100) Interface RID G-7348-2011. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY, 113(52), 15193-15197 [10.1021/jp905537g].
Experimental and Theoretical Investigation of the Pyrrole/Al(100) Interface RID G-7348-2011
STEFANI, Giovanni
2009-01-01
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 angstrom, confirm the weak interaction of pyrrole adsorbed on the Al Surface.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
