title: Dissociative and non-dissociative adsorption of O2on Cu(111) and CuML/Ru(0001) surfaces: adiabaticity takes over.
abstract: The role of spin non-adiabatic effects in the reactivity of O2on metal surfaces has been a matter of debate for several years. By means of density functional theory with a semi-local exchange-correlation functional, and classical dynamics calculations, we show that the recently observed activated character of O2adsorption on Cu(111) and CuML/Ru(0001), as well as the delicate interplay between dissociative and non-dissociative O2sticking on Cu(111) at different surface temperatures, can be explained by assuming an adiabatic evolution of the molecular spin. This suggests that spin adiabaticity during O2adsorption on metal surfaces could be a more general scenario than anticipated.
authors.affiliation: Instituto de Fsica Rosario, CONICET, and Universidad Nacional de Rosario, Bv. 27 de Febrero 210 bis (2000), Rosario, Argentina. ramos@ifir-conicet.gov.ar martinez@ifir-conicet.gov.ar busnengo@ifir-conicet.gov.ar.
authors.forename: M
authors.initials: M
authors.lastname: Ramos
authors.forename: C
authors.initials: C
authors.lastname: Díaz
authors.forename: A E
authors.initials: AE
authors.lastname: Martínez
authors.forename: H F
authors.initials: HF
authors.lastname: Busnengo
authors.forename: F
authors.initials: F
authors.lastname: Martín