Journal Article

PreJuSER-56795

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110)

Atodiresei, N.FZJ* ; Schroeder, K.FZJ* ; Blügel, S.FZJ*

2007
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/7684  doi:10.1103/PhysRevB.75.115407

Abstract: The interaction of formate molecules with the Cu(110) surface is investigated using density-functional theory calculations. We find that in the most stable structures for low and high coverage, the formate molecules are sitting perpendicular to the Cu(110) surface, and they are adsorbed in a bridge position, i.e., the O-C-O group forms a bridge between two Cu atoms. Other tested configurations are less stable by at least 0.45 eV per formate molecule. In the case of an oxygen-precovered Cu(110) surface with high formate coverage [two molecules in a (2x2) unit cell] we find a very similar adsorption geometry. We find an attractive interaction between adsorbed formate molecules on the copper surface. Our results are consistent with experimental results by scanning tunneling microscopy and photoelectron diffraction.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)
2. Center of Nanoelectronic Systems for Information Technology (CNI)
3. Theorie der Strukturbildung (IFF-3)
4. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
5. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2007

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