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

The chemisorption of cyclopentane (c-C5H8) 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-C5H8, in a (3 × 3) di-σ geometry. The c-C5H8 molecule is attached to the surface with its CC atoms bonded mainly with two Pt atoms while the opposite CH2 bends towards the surface. The PtPt bonds in the underlying surface and the CC bonds of c-C5H8 are weakened upon the chemisorption. A noticeable Pt-H and Pt-C interactions has been observed. We found that of Pt 5dz2 band plays an important role in the bonding between c-C5H8 and the surface, as do the Pt 6s and 6pz bands. The HOMO-LUMO bands of c-C5H8 are very dispersed, indicative of a strong interaction with the metal surface.