Quantum Influences in the Diffusive Motion of Pyrrole on Cu(111)

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


Pyrrole diffuses in channels on Cu(111), hopping between adjacent bridge sites over a barrier above hollow sites. Strong lateral interactions alter the lineshapes in helium-3 spin-echo measurements from a predicted double exponential toward an apparent single exponential decay. Molecular dynamics simulations reproduce the centre-of-mass motion of pyrrole and reveal a friction coefficient of 2.0 \(\pm \) 0.4 \(\mathrm{ps}^{-1}\). Density functional theory calculations reveal that a large contribution to the experimentally determined activation barrier of 53 \(\pm \) 4 meV arises from the quantum character of internal vibrational modes.


Lateral Interaction Bridge Site Jump Diffusion Hollow Site High Momentum Transfer 
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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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