First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface

We have carried out first principles calculations for the adsorption of oxygen on the Cu(110) surface. The stable adsorption sites of chemisorbed atomic oxygen on the clean unreconstructed surface are investigated at 1/6, 1/2, 2/3 and 1 monolayer (ML) coverage. For the low coverage case, the O atom...

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Veröffentlicht in:	Surface science 1998-09, Vol.415 (1), p.194-211
Hauptverfasser:	Liem, S.Y, Kresse, G, Clarke, J.H.R
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio quantum chemical methods and calculations Adsorption and desorption kinetics evaporation and condensation Chemisorption Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Copper Density functional calculations Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Exact sciences and technology Impurity and defect levels energy states of adsorbed species Oxygen Physics Solid surfaces and solid-solid interfaces Solid-fluid interfaces Surface and interface electron states Surface diffusion Surface relaxation and reconstruction Surface structure and topography Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties)
Online-Zugang:	Volltext
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