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Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: structures and optical properties
journal contribution
posted on 2017-05-19, 00:00 authored by Zak Hughes, A Baev, P N Prasad, Tiffany WalshTiffany WalshThe 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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Journal
Physical review BVolume
95Issue
20Article number
205425Pagination
1 - 10Publisher
American Physical SocietyLocation
College Park, Md.Publisher DOI
ISSN
2469-9950eISSN
2469-9969Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2017, American Physical SocietyUsage metrics
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