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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)

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DOI (Digital Object Identifier) Link: https://doi.org/10.1103/PhysRevB.89.121405
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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.

Item Type: Journal Item
Copyright Holders: 2014 American Physical Society
ISSN: 2469-9969
Academic Unit/School: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Research Group: Physics
Item ID: 46462
Depositing User: Holly Hedgeland
Date Deposited: 31 May 2016 09:00
Last Modified: 07 Dec 2018 11:49
URI: http://oro.open.ac.uk/id/eprint/46462
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