A bonding study of c-C5H8 adsorption on Pt(1 1 1)

S. SIMONETTI; P. JASEN; E. GONZÁLEZ; A. JUAN; G. BRIZUELA

APPLIED SURFACE SCIENCE

Elsevier

Lugar: Amsterdam; Año: 2006 vol. 252 p. 7515 - 7522

0169-4332

The chemisorption of cyclopentane (c-C5 H8 ) on Pt(1 1 1) has been studied using a qualitative band-structure calculations in the framework of tight-binding implementation with the YAeHMOP package. We modeled the metal surface by a two-dimensional slab of finite thickness with an overlayer of c-C5 H8, in a (3x3) di-ó geometry. The c-C5 H8 molecule is attached to the surface with its C C atoms bonded mainly with two Pt atoms while the opposite CH2 bends towards the surface. The Pt–Pt bonds in the underlying surface and the C–C bonds of c-C5 H8 are weakened upon the chemisorption. A noticeable Pt–H and Pt–C interactions has been observed. We found that of Pt 5d 2 z band plays an important role in the bonding between c-C5 H8 and the surface, as do the Pt 6s and 6pz bands. The HOMO-LUMO bands of c-C5 H8 are very dispersed, indicative of a strong interaction with the metal surface.