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

Lechner, B. A. J.; Kole, P. R.; Hedgeland, H.; Jardine, A. P.; Allison, W.; Hinch, B. J. and Ellis, J. (2014). Ultra-high precision determination of site energy differences using a Bayesian method. Physical Review B, 89(12)

DOI: https://doi.org/10.1103/PhysRevB.89.121405

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.

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