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The Dynamics of Cyclopentadienyl on Cu(111)

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Studying Complex Surface Dynamical Systems Using Helium-3 Spin-Echo Spectroscopy

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Abstract

The dissociative adsorption of cyclopentadiene (C5H6) on Cu(111) yields a cyclopentadienyl (Cp) species with strongly anionic characteristics. The Cp potential energy surface and frictional coupling to the substrate are determined from measurements of dynamics of the molecule by helium-3 spin-echo. The molecule is remarkably mobile, moving in single jumps between adjacent hollow sites over an energy barrier of 41 \(\pm \) 1 meV. The data exhibit multi-component lineshapes that allow the determination of the energy difference between fcc and hcp sites of 10.6 \(\pm \) 1.7 meV in a Bayesian method probing the probability space of all data combined. Molecular dynamics simulations provide a friction coefficient of 2.5 \(\pm \) 0.5 \({\mathrm{ps}^{-1}}\).

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Notes

  1. 1.

    To simplify the calculation, the sum of the logarithm of the probability is taken instead of multiplying the probabilities.

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  1. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

    Barbara A. J. Lechner

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Lechner, B.A.J. (2014). The Dynamics of Cyclopentadienyl on Cu(111). In: Studying Complex Surface Dynamical Systems Using Helium-3 Spin-Echo Spectroscopy. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-319-01180-6_5

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