Mixed-Valency Signature in Vibrational Inelastic Electron Tunneling Spectroscopy

Maite Alducin, Daniel Sánchez-Portal, Andrés Arnau, and Nicolás Lorente
Phys. Rev. Lett. 104, 136101 – Published 31 March 2010

Abstract

Density functional theory simulations of the vibrational inelastic electron tunneling spectroscopy (IETS) of O2 on Ag(110) permits us to solve its unexplained IETS data [Hahn et al., Phys. Rev. Lett. 85, 1914 (2000)]. When semilocal density functional theory is corrected by including static intra-atomic correlations, the IETS simulations are in excellent agreement with the experiment. The unforeseen consequence of our calculations is that when adsorbed along the [001] direction, molecular O2 on Ag(110) is a mixed-valent system. This analysis of IETS unambiguously reveals the paramagnetic nature of O2 on Ag(110).

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  • Received 25 January 2010

DOI:https://doi.org/10.1103/PhysRevLett.104.136101

©2010 American Physical Society

Authors & Affiliations

Maite Alducin1,2, Daniel Sánchez-Portal1,2, Andrés Arnau3,1,2, and Nicolás Lorente4

  • 1Centro de Física de Materiales Centro Mixto CSIC-UPV/EHU, Edificio Korta, 20018 San Sebastián, Spain
  • 2Donostia International Physics Center DIPC, P. Manuel de Lardizabal 4, 20018 San Sebastián, Spain
  • 3Departamento de Física de Materiales, Facultad de Química, UPV/EHU, 20080 San Sebastián, Spain
  • 4Centre d’Investigació en Nanociència i Nanotecnologia (CSIC-ICN), E-08193 Bellaterra, Spain

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Vol. 104, Iss. 13 — 2 April 2010

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