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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.
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.
SponsorsThis 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.
JournalApplied Surface Science