c-C5H5 on a Ni(111) Surface: Theoretical Study of the Adsorption, Electronic Structure and Bonding

E. GERMÁN; S. SIMONETTI; E. PRONSATO; A. JUAN; G. BRIZUELA

APPLIED SURFACE SCIENCE

Elsevier

Lugar: Amsterdam; Año: 2008 vol. 254 p. 5831 - 5836

0169-4332

In the present work the ASED-MO method is applied to study the adsorption of cyclopentadienyl anion on a Ni(111) surface. The adsorption with the centre of the aromatic ring placed above the hollow position has been identified to be energetically the most favourable. The aromatic ring remains almost flat, the H atoms are tilted 17° away from the metal surface. We modelled the metal surface by a two-dimensional slab of finite thickness, with an overlayer of c-C5H5-, one c-C5H5 - per nine surface Ni atoms. The c-C5H5 - molecule is attached to the surface with its five C atoms bonding mainly with three Ni atoms. The Ni-Ni bond in the underlying surface and the C-C bonds of c-C5H5 - are weakened upon adsorption. We found that the band of Ni 5dz 2 orbitals plays an important role in the bonding between c-C5H5 - and the surface, as do the Ni 6s and 6pz bands.