title: The impact of Cu atoms on the reactivity of ZrO2 oligomers.
abstract: A theoretical study on (ZrO2)n (n = 1-5) and Cu/ZrO2 oligomers is presented, DFT/B3LYP/6-31G** calculations along with Lanl2DZ pseudopotentials on metallic centers have been used to predict ionization potentials and electron affinities, chemical potentials and bandgaps indicating that the reactivity reaches reasonably constant values at n = 5. The effect of copper atoms adsorbed on (ZrO2)n is discussed and the reactivity of oligomers of ZrO2 and Cu/ZrO2 are compared, results indicate that Cu activates the systems by localizing the specific nucleophilic and electrophilic reactivity.
authors.affiliation: QTC, Departamento de Química Física, Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22, Santiago, 6094411, Chile. bherrera@uc.cl
authors.forename: Bárbara
authors.initials: B
authors.lastname: Herrera
authors.forename: Francisco
authors.initials: F
authors.lastname: Gracia
authors.forename: Paulo
authors.initials: P
authors.lastname: Araya
authors.forename: Alejandro
authors.initials: A
authors.lastname: Toro-Labbé
mesh_terms: D003300:Copper / Q000737:chemistry*; D008956:Models, Chemical; D015040:Zirconium / Q000737:chemistry*
chemical_list: D003300:Copper; D015040:Zirconium; C028541:zirconium oxide