This title appears in the Scientific Report :
2007
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.75.115407 in citations.
Please use the identifier: http://hdl.handle.net/2128/7684 in citations.
Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110)
Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110)
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...
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Personal Name(s): | Atodiresei, N. |
---|---|
Schroeder, K. / Blügel, S. | |
Contributing Institute: |
JARA-FIT; JARA-FIT Theorie der Strukturbildung; IFF-3 Quanten-Theorie der Materialien; IFF-1 Center of Nanoelectronic Systems for Information Technology; CNI Jülich-Aachen Research Alliance - Simulation Sciences; JARA-SIM |
Published in: | Physical Review B Physical review / B, 75 75 (2007 2007) 11 11, S. 115407 115407 |
Imprint: |
College Park, Md.
APS
2007
|
Physical Description: |
115407 |
DOI: |
10.1103/PhysRevB.75.115407 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
75 |
Subject (ZB): | |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/7684 in citations.
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. |