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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.

Author
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.

Year of Publication
:
2017
Journal
:
Faraday discussions
Volume
:
204
Number of Pages
:
471-485
Date Published
:
2017
ISSN Number
:
1359-6640
URL
:
https://doi.org/10.1039/c7fd00095b
DOI
:
10.1039/c7fd00095b
Short Title
:
Faraday Discuss
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