INVESTIGADORES
BRIZUELA Graciela Petra
artículos
Título:
First steps in the adsorption of C5H8 on Pt(111)
Autor/es:
S. SIMONETTI, G. BRIZUELA
Revista:
International Journal of Chemical Reactor Engineering
Editorial:
Berkeley Electronic Press
Referencias:
Año: 2005 vol. 3 p. 1 - 14
ISSN:
1542-6580
Resumen:
The adsorption of C5H8 on Pt(111) has been studied using a semiempirical theoretical method implemented with the YAeHMOP package. The energetic calculations show that the adsorption is weak. The adsorbate-surface interaction requires that both C-H and Pt-Pt bonds be weaken. The main interaction comes from the C and H nearest to the metal surface. The tilted geometrical configuration adopted by the molecule facilitates this interaction. The Pt-C and Pt-H interactions are mainly due to overlaps between the dz2 and pz metal orbitals and the C pz and H s orbitals, respectively.
