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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

Sacchi, Marco, Singh, P and Hedgeland, H (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.

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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 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 jumps 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 interactions schemes.

Item Type: Article
Subjects : Chemistry
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
NameEmailORCID
Sacchi, Marcom.sacchi@surrey.ac.ukUNSPECIFIED
Singh, PUNSPECIFIEDUNSPECIFIED
Hedgeland, HUNSPECIFIEDUNSPECIFIED
Date : 27 April 2017
Identification Number : 10.1039/C7FD00095B
Copyright Disclaimer : Copyright 2017 Royal Society of Chemistry
Uncontrolled Keywords : Benzene, C6H6, Cu(111), DFT, Helium Scattering, Diffusion
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 03 May 2017 14:48
Last Modified : 13 Sep 2017 13:36
URI: http://epubs.surrey.ac.uk/id/eprint/814101

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