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, Pratap; Chisnall, David M.; Ward, David J.; Jardine, Andrew Peter; Allison, Bill; Ellis, John and Hedgeland, Holly (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, 204 pp. 471–485.

DOI: https://doi.org/10.1039/C7FD00095B

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.

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About

• Item ORO ID
• 49541
• Item Type
• Journal Item
• ISSN
• 1364-5498
• Extra Information
• This article is part of the themed collection: Complex Molecular Surfaces and Interfaces.
  
  25 pp.
• Keywords
• benzene; C6H6; Cu(111); DFT; helium scattering; diffusion
• Academic Unit or School
• Faculty of Science, Technology, Engineering and Mathematics (STEM)
• Research Group
• Physics
• Copyright Holders
• © 2017 The Authors
• Depositing User
• Holly Hedgeland