Bonding Study of c-C5H8 adsorption on Pt(111)

SANDRA SIMONETTI, PAULA JASEN, ESTELA GONZALEZ, ALFREDO JUAN, GRACIELA BRIZUELA

Tokyo, Japan

Conferencia; Fifth Tokyo Conference on Advanced Catalytic Science and Technology; 2006

Department of Chemical System Engineering, School of Engineering, The University of Tokyo

The chemisorption of cyclopentane (c-C5H8) on Pt(111) has been studied using a qualitative band-structure calculations in the framework of the tight-binding implementation with the YAeHMOP package. The Pt-Pt bonds in the underlying surface and the C-C 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.