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

I.G. Shuttleworth

doi:10.1016/j.apsusc.2014.10.012

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

I.G. Shuttleworth

Research output: Contribution to journal › Article › peer-review

3 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 language	English (US)
Pages (from-to)	358-363
Number of pages	6
Journal	Applied Surface Science
Volume	321
DOIs	https://doi.org/10.1016/j.apsusc.2014.10.012
State	Published - Dec 2014
Externally published	Yes

Bibliographical note

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.

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10.1016/j.apsusc.2014.10.012

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

abstract = "{\textcopyright} 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.",

author = "I.G. Shuttleworth",

note = "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.",

year = "2014",

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doi = "10.1016/j.apsusc.2014.10.012",

language = "English (US)",

volume = "321",

pages = "358--363",

journal = "Applied Surface Science",

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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.

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UR - https://linkinghub.elsevier.com/retrieve/pii/S016943321402217X

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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 -

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

Abstract

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