Mixed-valency signature in vibrational inelastic electron tunneling spectroscopy
Maite Alducin1, Daniel Sánchez-Portal, Andrés Arnau
1Centro de Física de Materiales Centro Mixto CSIC-UPV/EHU, Edificio Korta, 20018 San Sebastián, Spain.
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, 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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