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Computational design of metal-supported molecular switches : Transient ion formation during light- and electron-induced isomerisation of azobenzene
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Maurer, Reinhard J. and Reuter, Karsten (2018) Computational design of metal-supported molecular switches : Transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics: Condensed Matter, 31 (4). 044003. doi:10.1088/1361-648X/aaf0e1 ISSN 0953-8984.
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Official URL: https://doi.org/10.1088/1361-648X/aaf0e1
Abstract
In molecular nanotechnology, a single molecule is envisioned to act as the basic building block of electronic devices. Such devices may be of special interest for organic photovoltaics, data storage, and smart materials. However, more often than not the molecular function is quenched upon contact with a conducting support. Trial-and-error-based decoupling strategies via molecular functionalisation and change of substrate have in many instances proven to yield unpredictable results. The adsorbate-substrate interactions that govern the function can be understood with the help of rst-principles simulation. Employing dispersion-corrected Density-Functional Theory (DFT) and linear expansion Delta-Self-Consistent-Field DFT, the electronic structure of a prototypical surface-adsorbed functional molecule, namely azobenzene adsorbed to (111) single crystal facets of copper, silver and gold, is investigated and the main reasons for the loss or survival of the switching function upon adsorption are identifed. The light-induced switching ability of a functionalised derivative of azobenzene on Au(111) and azobenzene on Ag(111) and Au(111) is assessed based on the excited-state potential energy landscapes of their transient molecular ions, which are believed to be the main intermediates of the experimentally observed isomerisation reaction. We provide a rationalisation of the experimentally observed function or lack thereof that connects to the underlying chemistry of the metal-surface interaction and provides insights into general design strategies for complex light-driven reactions at metal surfaces.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QD Chemistry T Technology > T Technology (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||
Library of Congress Subject Headings (LCSH): | Nanotechnology -- Molecular aspects, Isomerization | ||||||
Journal or Publication Title: | Journal of Physics: Condensed Matter | ||||||
Publisher: | Institute of Physics Publishing Ltd. | ||||||
ISSN: | 0953-8984 | ||||||
Official Date: | 14 December 2018 | ||||||
Dates: |
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Volume: | 31 | ||||||
Number: | 4 | ||||||
Article Number: | 044003 | ||||||
DOI: | 10.1088/1361-648X/aaf0e1 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Date of first compliant deposit: | 10 January 2019 | ||||||
Date of first compliant Open Access: | 14 December 2019 | ||||||
RIOXX Funder/Project Grant: |
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