Openly accessible

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

Hughes, Zak E., Baev, Alexander, Prasad, Paras N. and Walsh, Tiffany R. 2017, Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: structures and optical properties, Physical review B, vol. 95, no. 20, pp. 1-10, doi: 10.1103/PhysRevB.95.205425.

Attached Files
Name Description MIMEType Size Downloads
hughes-halosubstituted-2017.pdf Published version application/pdf 1022.30KB 90

Title Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: structures and optical properties
Author(s) Hughes, Zak E.ORCID iD for Hughes, Zak E. orcid.org/0000-0003-2166-9822
Baev, Alexander
Prasad, Paras N.
Walsh, Tiffany R.ORCID iD for Walsh, Tiffany R. orcid.org/0000-0002-0233-9484
Journal name Physical review B
Volume number 95
Issue number 20
Article ID 205425
Start page 1
End page 10
Total pages 10
Publisher American Physical Society
Place of publication College Park, Md.
Publication date 2017-05-19
ISSN 2469-9950
2469-9969
Summary 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.
Language eng
DOI 10.1103/PhysRevB.95.205425
Field of Research 030303 Optical Properties of Materials
030603 Colloid and Surface Chemistry
030701 Quantum Chemistry
100708 Nanomaterials
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1 Refereed article in a scholarly journal
Grant ID Air Force Office of Scientific Research, Grant No. FA9550-12-1-0226. Z.E.H. and T.R.W. acknowledge the Victorian Life Sciences Computation Facility (VLSCI) for allocation of computational resources
Copyright notice ©2017, American Physical Society
Free to Read? Yes
Persistent URL http://hdl.handle.net/10536/DRO/DU:30097086

Document type: Journal Article
Collections: Institute for Frontier Materials
Open Access Collection
GTP Research
Connect to link resolver
 
Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved.

Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.

Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 1 times in TR Web of Science
Scopus Citation Count Cited 1 times in Scopus
Google Scholar Search Google Scholar
Access Statistics: 369 Abstract Views, 91 File Downloads  -  Detailed Statistics
Created: Wed, 07 Jun 2017, 11:25:33 EST

Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.