TY  - JOUR
AU  - Atodiresei, N.
AU  - Schroeder, K.
AU  - Blügel, S.
TI  - Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110)
JO  - Physical review / B
VL  - 75
IS  - 11
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-56795
SP  - 115407
PY  - 2007
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000245329600112
DO  - DOI:10.1103/PhysRevB.75.115407
UR  - https://juser.fz-juelich.de/record/56795
ER  -