© 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 language||English (US)|
|Number of pages||6|
|Journal||Applied Surface Science|
|State||Published - Dec 2014|
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.