Identification of the c(10×6)-CN/Cu(001) surface structure

dc.contributor.authorShuttleworth, I.G.
dc.contributor.institutionNottingham Trent University, Nottingham, United Kingdom
dc.date.accessioned2016-02-25T13:31:59Z
dc.date.available2016-02-25T13:31:59Z
dc.date.issued2014-12
dc.description.abstract© 2014 Elsevier B.V. All rights reserved. A systematic survey of all possible c(10 x 6)-CN/Cu(0 0 1) structures has been performed using density functional theory (DFT). A group of four preferred structures is presented with one of the structures identified as optimal. An analysis of the bonding within the optimal structure has shown that a significant localisation of the surface Cu 4s bonds occurs in the saturated system.
dc.description.sponsorshipThis research used the computational resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. In particular, considerable thanks are given for the technical assistance of Andrew Winfer and Samuel Kortas at KAUST.
dc.identifier.citationShuttleworth IG (2014) Identification of the c(10×6)-CN/Cu(001) surface structure. Applied Surface Science 321: 358–363. Available: http://dx.doi.org/10.1016/j.apsusc.2014.10.012.
dc.identifier.doi10.1016/j.apsusc.2014.10.012
dc.identifier.issn0169-4332
dc.identifier.journalApplied Surface Science
dc.identifier.urihttp://hdl.handle.net/10754/598549
dc.publisherElsevier BV
dc.subjectCu(0 0 1)
dc.subjectCyanogen
dc.subjectDensity functional theory
dc.subjectLocalised states
dc.subjectSquare-(pseudo) hexagonal transition
dc.subjectSurface bonding
dc.titleIdentification of the c(10×6)-CN/Cu(001) surface structure
dc.typeArticle
display.details.left<span><h5>Type</h5>Article<br><br><h5>Authors</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.author=Shuttleworth, I.G.,equals">Shuttleworth, I.G.</a><br><br><h5>Date</h5>2014-12</span>
display.details.right<span><h5>Abstract</h5>© 2014 Elsevier B.V. All rights reserved. A systematic survey of all possible c(10 x 6)-CN/Cu(0 0 1) structures has been performed using density functional theory (DFT). A group of four preferred structures is presented with one of the structures identified as optimal. An analysis of the bonding within the optimal structure has shown that a significant localisation of the surface Cu 4s bonds occurs in the saturated system.<br><br><h5>Citation</h5>Shuttleworth IG (2014) Identification of the c(10×6)-CN/Cu(001) surface structure. Applied Surface Science 321: 358–363. Available: http://dx.doi.org/10.1016/j.apsusc.2014.10.012.<br><br><h5>Acknowledgements</h5>This research used the computational resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia. In particular, considerable thanks are given for the technical assistance of Andrew Winfer and Samuel Kortas at KAUST.<br><br><h5>Publisher</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.publisher=Elsevier BV,equals">Elsevier BV</a><br><br><h5>Journal</h5><a href="https://repository.kaust.edu.sa/search?spc.sf=dc.date.issued&spc.sd=DESC&f.journal=Applied Surface Science,equals">Applied Surface Science</a><br><br><h5>DOI</h5><a href="https://doi.org/10.1016/j.apsusc.2014.10.012">10.1016/j.apsusc.2014.10.012</a></span>
kaust.acknowledged.supportUnitSupercomputing Laboratory
orcid.authorShuttleworth, I.G.
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