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dc.contributor.authorHughes, Zak E.*
dc.contributor.authorBaev, A.*
dc.contributor.authorPrasad, P.N.*
dc.contributor.authorWalsh, T.R.*
dc.date.accessioned2018-05-04T14:48:37Z
dc.date.available2018-05-04T14:48:37Z
dc.date.issued2017-05-19
dc.identifier.citationHughes ZE, Baev A, Prasad PN et al (2017) Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: Structures and optical properties. Physical Review B. 95. 205425.en_US
dc.identifier.urihttp://hdl.handle.net/10454/15781
dc.descriptionYesen_US
dc.description.abstractThe 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.en_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttps://doi.org/10.1103/PhysRevB.95.205425en_US
dc.rights© 2017 American Physical Society. Full-text reproduced in accordance with the publisher’s self-archiving policy.en_US
dc.subjectAzo-benzeneen_US
dc.subjectDensity functional theoryen_US
dc.subjectAbsorption spectraen_US
dc.subjectSilveren_US
dc.subjectGolden_US
dc.titleHalo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: Structures and optical propertiesen_US
dc.status.refereedYesen_US
dc.typeArticleen_US
dc.type.versionPublished versionen_US
refterms.dateFOA2018-07-28T03:54:30Z


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