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

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    Type
    Article
    Authors
    Shuttleworth, I.G.
    Date
    2014-12
    Permanent link to this record
    http://hdl.handle.net/10754/598549
    
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    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.
    Citation
    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.
    Sponsors
    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.
    Publisher
    Elsevier BV
    Journal
    Applied Surface Science
    DOI
    10.1016/j.apsusc.2014.10.012
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.apsusc.2014.10.012
    Scopus Count
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