A Density Functional Theory Study of Oxygen Adsorption at Silver Surfaces: Implications for Nanotoxicity (original) (raw)

Abstract

The formation of superoxide at Ag(100) and Ag(111) surfaces for cluster and periodic slab models is studied by applying first-principles density functional theory calculations, including ab-initio molecular dynamics. Adsorption energies and structural parameters are discussed in detail. Charge transfer analyses indicate that O2-preferentially forms on clusters, particularly at an Ag(100) surface.

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