TY - JOUR
T1 - Identification of the c(10×6)-CN/Cu(001) surface structure
AU - Shuttleworth, I.G.
N1 - KAUST 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.
PY - 2014/12
Y1 - 2014/12
N2 - © 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.
AB - © 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.
UR - http://hdl.handle.net/10754/598549
UR - https://linkinghub.elsevier.com/retrieve/pii/S016943321402217X
UR - http://www.scopus.com/inward/record.url?scp=84912106273&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2014.10.012
DO - 10.1016/j.apsusc.2014.10.012
M3 - Article
SN - 0169-4332
VL - 321
SP - 358
EP - 363
JO - Applied Surface Science
JF - Applied Surface Science
ER -