Abstract
Density functional theory simulations of the vibrational inelastic electron tunneling spectroscopy (IETS) of 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 on Ag(110) is a mixed-valent system. This analysis of IETS unambiguously reveals the paramagnetic nature of on Ag(110).
- Received 25 January 2010
DOI:https://doi.org/10.1103/PhysRevLett.104.136101
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