Ultra-high precision determination of site energy differences using a Bayesian method

B. A.J. Lechner, P. R. Kole, H. Hedgeland, A. P. Jardine, W. Allison, B. J. Hinch, J. Ellis

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Abstract

Accurate experimental data of adsorbate potential energy landscapes are crucial as benchmarks for the evaluation of first-principles calculations. Here, we present a Bayesian method, analyzing the difference in forward and backward hopping rate in helium spin-echo measurements, that allows us to determine the binding-energy difference between two sites with unprecedented accuracy. Demonstrating the power of the method on the model system cyclopentadienyl/ Cu(111), we find an energy difference between fcc and hcp hollow sites of (10.6±1.7) meV.

Original languageEnglish (US)
Article number121405
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume89
Issue number12
DOIs
StatePublished - Mar 10 2014

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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