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The Dynamics of Cyclopentadienyl on Cu(111)

  • Barbara A. J. LechnerEmail author
Chapter
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Part of the Springer Theses book series (Springer Theses)

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 \({\mathrm{ps}^{-1}}\).

Keywords

Molecular Dynamic Simulation Hollow Site Large Momentum Transfer Dephasing Rate Potential Energy Landscape 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  1. 1.Materials Sciences DivisionLawrence Berkeley National LaboratoryBerkeleyUSA

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