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The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces

We use helium spin-echo spectroscopy (HeSE) to investigate the dynamics of the diffusion of benzene adsorbed on Cu(111). The results of these measurements show that benzene moves on the surface through an activated jump-diffusion process between the adsorption sites on a Bravais lattice. Density Fun...

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Autores principales: Sacchi, M., Singh, P., Chisnall, D. M., Ward, D. J., Jardine, A. P., Allison, W., Ellis, J., Hedgeland, H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5779075/
https://www.ncbi.nlm.nih.gov/pubmed/28766630
http://dx.doi.org/10.1039/c7fd00095b
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author Sacchi, M.
Singh, P.
Chisnall, D. M.
Ward, D. J.
Jardine, A. P.
Allison, W.
Ellis, J.
Hedgeland, H.
author_facet Sacchi, M.
Singh, P.
Chisnall, D. M.
Ward, D. J.
Jardine, A. P.
Allison, W.
Ellis, J.
Hedgeland, H.
author_sort Sacchi, M.
collection PubMed
description We use helium spin-echo spectroscopy (HeSE) to investigate the dynamics of the diffusion of benzene adsorbed on Cu(111). The results of these measurements show that benzene moves on the surface through an activated jump-diffusion process between the adsorption sites on a Bravais lattice. Density Functional Theory (DFT) calculations with van der Waals (vdW) corrections help us understand that the molecule diffuses by jumping through non-degenerate hollow sites. The results of the calculations shed light on the nature of the binding interaction between this prototypical aromatic molecule and the metallic surface. The highly accurate HeSE experimental data provide a quantitatively stringent benchmark for the vdW correction schemes applied to the DFT calculations and we compare the performances of several dispersion interaction schemes.
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spelling pubmed-57790752018-02-15 The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces Sacchi, M. Singh, P. Chisnall, D. M. Ward, D. J. Jardine, A. P. Allison, W. Ellis, J. Hedgeland, H. Faraday Discuss Chemistry We use helium spin-echo spectroscopy (HeSE) to investigate the dynamics of the diffusion of benzene adsorbed on Cu(111). The results of these measurements show that benzene moves on the surface through an activated jump-diffusion process between the adsorption sites on a Bravais lattice. Density Functional Theory (DFT) calculations with van der Waals (vdW) corrections help us understand that the molecule diffuses by jumping through non-degenerate hollow sites. The results of the calculations shed light on the nature of the binding interaction between this prototypical aromatic molecule and the metallic surface. The highly accurate HeSE experimental data provide a quantitatively stringent benchmark for the vdW correction schemes applied to the DFT calculations and we compare the performances of several dispersion interaction schemes. Royal Society of Chemistry 2017-10-01 2017-04-27 /pmc/articles/PMC5779075/ /pubmed/28766630 http://dx.doi.org/10.1039/c7fd00095b Text en This journal is © The Royal Society of Chemistry 2017 http://creativecommons.org/licenses/by/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0)
spellingShingle Chemistry
Sacchi, M.
Singh, P.
Chisnall, D. M.
Ward, D. J.
Jardine, A. P.
Allison, W.
Ellis, J.
Hedgeland, H.
The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces
title The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces
title_full The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces
title_fullStr The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces
title_full_unstemmed The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces
title_short The dynamics of benzene on Cu(111): a combined helium spin echo and dispersion-corrected DFT study into the diffusion of physisorbed aromatics on metal surfaces
title_sort dynamics of benzene on cu(111): a combined helium spin echo and dispersion-corrected dft study into the diffusion of physisorbed aromatics on metal surfaces
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5779075/
https://www.ncbi.nlm.nih.gov/pubmed/28766630
http://dx.doi.org/10.1039/c7fd00095b
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