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

I.G. Shuttleworth

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)358-363
Number of pages6
JournalApplied Surface Science
Volume321
DOIs
StatePublished - Dec 2014
Externally publishedYes

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