Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: Structures and optical properties

Zak E. Hughes, Alexander Baev, Paras N. Prasad, and Tiffany R. Walsh
Phys. Rev. B 95, 205425 – Published 19 May 2017

Abstract

The adsorption of azobenzene (AB), ortho fluoro-azobenzene (FAB) and ortho chlor-azobenzol (ClAB), in both the cis and trans isomers, at the Au(111) and Ag(111) surfaces is investigated using plane-wave density functional calculations with the revPBE-vdW-DF functional. The resulting adsorption energies and internal structures of AB adsorbed to both metal surfaces are in broad agreement with available experimental data. In the gas phase, FAB and ClAB feature a significant reduction in the energy difference between the two isomeric states, compared with AB. This relative reduction in the energy difference is still significant for the adsorbed form of FAB but is only weakly apparent for ClAB. The absorption spectra of the molecules have also been calculated, with the halogen substituents generating significant changes in the gas phase, but only a modest difference for the adsorbed molecules.

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  • Received 6 March 2017
  • Revised 27 April 2017

DOI:https://doi.org/10.1103/PhysRevB.95.205425

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Zak E. Hughes1,*, Alexander Baev2, Paras N. Prasad2, and Tiffany R. Walsh1,†

  • 1Institute for Frontier Materials, Deakin University, Geelong VIC 3216, Australia
  • 2Institute for Lasers, Photonics and Biophotonics and the Department of Chemistry, The University at Buffalo, The State University of New York, Buffalo, New York 14260, USA

  • *zhughes@deakin.edu.au
  • tiffany.walsh@deakin.edu.au

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Issue

Vol. 95, Iss. 20 — 15 May 2017

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