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A Density Functional Theory Study of Oxygen Adsorption at Silver Surfaces: Implications for Nanotoxicity

  • Brahim Akdim
  • Saber Hussain
  • Ruth Pachter
Part of the Lecture Notes in Computer Science book series (LNCS, volume 5102)

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.

Keywords

Density Functional Theory Ag Nanoparticles Oxygen Adsorption 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2008

Authors and Affiliations

  • Brahim Akdim
    • 1
  • Saber Hussain
    • 1
  • Ruth Pachter
    • 1
  1. 1.Air Force Research LaboratoryWright-Patterson Air Force BaseOhioUSA

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