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
Royal Society of Chemistry
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Sacchi, M., Singh, P., Chisnall, D., Ward, D., Jardine, A., Allison, W., Ellis, J., & et al. (2017). 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. Faraday Discussions https://doi.org/10.1039/c7fd00095b
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.
MS would like to thank the Royal Society for his University Research Fellowship. HH acknowledges the support of the Leverhulme Trust. This work used the ARCHER UK National Supercomputing Service via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202).
External DOI: https://doi.org/10.1039/c7fd00095b
This record's URL: https://www.repository.cam.ac.uk/handle/1810/266933