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, Barbara Hinch, J. Ellis

Research output: Contribution to journalArticle

5 Citations (Scopus)

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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Helium
Adsorbates
Potential energy
Binding energy
hollow
echoes
binding energy
potential energy
helium
evaluation
energy

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Lechner, B. A.J. ; Kole, P. R. ; Hedgeland, H. ; Jardine, A. P. ; Allison, W. ; Hinch, Barbara ; Ellis, J. / Ultra-high precision determination of site energy differences using a Bayesian method. In: Physical Review B - Condensed Matter and Materials Physics. 2014 ; Vol. 89, No. 12.
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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, Barbara; Ellis, J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 89, No. 12, 121405, 10.03.2014.

Research output: Contribution to journalArticle

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