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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Veröffentlicht in:	Surface science Jg. 602; H. 21; S. 3308 - 3315
1. Verfasser:	Shuttleworth, I.G.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Kidlington Elsevier B.V 01.11.2008 Elsevier
Schlagworte:	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-Zugang:	Volltext
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