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

•The saturated c(10×6)-CN/Cu(001) surface structure has been identified using DFT.•The optimal sequence of surface structures is seen not to contain a reconstruction of the surface Cu ion cores.•The structure contains a significant localisation of the surface Cu 4s binding states.•Analysis of the su...

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Vydané v:Applied surface science Ročník 321; s. 358 - 363
Hlavný autor: Shuttleworth, I.G.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Amsterdam Elsevier B.V 01.12.2014
Elsevier
Predmet:
BONDING
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Copper
Cross-disciplinary physics: materials science; rheology
Cyanogen
Density functional theory
Exact sciences and technology
Localised states
Optimization
Physics
Square-(pseudo) hexagonal transition
Surface bonding
Surface structure
Density functional theory
Cu
Square-(pseudo) hexagonal transition
Surface bonding
Cyanogen
Localised states
Localized states
Density functional method
Surface structure
ISSN:0169-4332
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Shrnutí:•The saturated c(10×6)-CN/Cu(001) surface structure has been identified using DFT.•The optimal sequence of surface structures is seen not to contain a reconstruction of the surface Cu ion cores.•The structure contains a significant localisation of the surface Cu 4s binding states.•Analysis of the surface Cu 4s suggests that surface state localisation is a driving force in the centred transition seen during the growth of this system. A systematic survey of all possible c(10×6)-CN/Cu(001) 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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ISSN:0169-4332
DOI:10.1016/j.apsusc.2014.10.012