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Volume 204, 2017
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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

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Abstract

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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Publication details

The article was received on 08 Mar 2017, accepted on 27 Apr 2017 and first published on 27 Apr 2017


Article type: Paper
DOI: 10.1039/C7FD00095B
Citation: Faraday Discuss., 2017,204, 471-485
  • Open access: Creative Commons BY license
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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

    M. Sacchi, P. Singh, D. M. Chisnall, D. J. Ward, A. P. Jardine, W. Allison, J. Ellis and H. Hedgeland, Faraday Discuss., 2017, 204, 471
    DOI: 10.1039/C7FD00095B

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