The decomposition of nitrobenzene on a Cu(110) surface

The decomposition of nitrobenzene on Cu(110) has been studied using Anger a nd high resolution electron energy loss spectroscopies. The Auger spectrum of the decomposed species indicates the presence of carbon and oxygen but n o nitrogen. A direct comparison of the energy loss spectrum to that of phen ol on Cu(110) excludes the decomposition of nitrobenzene to phenoxy. The di fference between the on-specular HREELS spectra along the [001] and [110] a zimuths and the appearance of the B-1 mode in RAIRS indicates a C-1 symmetr y for the surface species with the molecular plane aligned close to the [11 0] azimuth. From ab initio calculations, typical non-crossing potential energy surfaces have been found for decomposition of the nitrobenzene adsorbed on a Cu clu ster. By increasing the size of the Cu clusters, the repulsive state is eff ectively stablised, the intersection distance between this PES and the attr active ground state PES is shortened and the dissociation barrier is reduce d. (C) 1999 Elsevier Science B.V. All rights reserved.