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Surface Structure of Bi(111) from Helium Atom Scattering Measurements. Inelastic Close-Coupling Formalism

AuthorsKraus, P.; Tamtögl, A.; Mayrhofer-Reinhartshuber, M.; Apolloner, F.; Gösweiner, C.; Miret-Artés, Salvador ; Ernst, W.E.
Issue Date9-Jul-2015
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry C 119: 17235- 17242 (2015)
Abstract© 2015 American Chemical Society. Elastic and inelastic close-coupling (CC) calculations have been used to extract information about the corrugation amplitude and the surface vibrational atomic displacement by fitting to several experimental diffraction patterns. To model the three-dimensional interaction between the He atom and the Bi(111) surface under investigation, a corrugated Morse potential has been assumed. Two different types of calculations are used to obtain theoretical diffraction intensities at three surface temperatures along the two symmetry directions. Type one consists of solving the elastic CC (eCC) and attenuating the corresponding diffraction intensities by a global Debye-Waller (DW) factor. The second one, within a unitary theory, is derived from merely solving the inelastic CC (iCC) equations, where no DW factor is necessary to include. While both methods arrive at similar predictions for the peak-to-peak corrugation value, the variance of the value obtained by the iCC method is much better. Furthermore, the more extensive calculation is better suited to model the temperature induced signal asymmetries and renders the inclusion for a second Debye temperature for the diffraction peaks futile.
Description8 págs.; 4 figs.; 2 tabs.; Open Access funded by Creative Commons Atribution Licence 4.0
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpcc.5b05010
Identifiersdoi: 10.1021/acs.jpcc.5b05010
issn: 1932-7455
Appears in Collections:(CFMAC-IFF) Artículos
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