Investigations of the CN/Cu(1 1 1) system using density functional theory

The geometry, CN–CN interaction and surface bond strength and structure of the CN–Cu(1 1 1) system has been investigated using LCAO-DFT. The lowest energy adsorption sites for perpendicularly oriented, C down CN has been shown to be threefold with a slight preference for the fcc site. The binding en...

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Bibliographic Details
Published in:	Surface science Vol. 602; no. 21; pp. 3308 - 3315
Main Author:	Shuttleworth, I.G.
Format:	Journal Article
Language:	English
Published:	Kidlington Elsevier B.V 01.11.2008 Elsevier
Subjects:	Binding position Blyholder model Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Copper Cross-disciplinary physics: materials science; rheology Exact sciences and technology Lateral interactions Physics SIESTA Surface structure Cu SIESTA Binding position Lateral interactions CN Copper Blyholder model Surface structure Transition elements Density functional method
ISSN:	0039-6028, 1879-2758
Online Access:	Get full text
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