Role of molecular electronic structure in inelastic electron tunneling spectroscopy: O2 on Ag(110)
نویسندگان
چکیده
Serge Monturet,1 Maite Alducin,2,3 and Nicolás Lorente4 1Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Straße 24-25, D-14476 Potsdam-Golm, Germany 2Centro de Física de Materiales, Materials Physics Center (MPC), CSIC-UPV/EHU, P. Manuel de Lardizabal 5, 20018 San Sebastián, Spain 3Donostia International Physics Center (DIPC), P. Manuel de Lardizabal 4, 20018 San Sebastián, Spain 4Centre d’Investigació en Nanociència i Nanotecnologia, CSIC-ICN, E-08193 Bellaterra, Spain Received 8 June 2010; revised manuscript received 22 July 2010; published 31 August 2010
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Mixed-valency signature in vibrational inelastic electron tunneling spectroscopy.
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 c...
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