Details
| Original language | English |
|---|---|
| Article number | 064704 |
| Journal | Journal of Chemical Physics |
| Volume | 128 |
| Issue number | 6 |
| Publication status | Published - 11 Feb 2008 |
Abstract
The interaction of ferrocene- 1, 1′ -dithiol (FDT) with two parallel Ag(111) surfaces has been theoretically studied at density-functional level. The effect of surface defects on the energetic and electronic structure was investigated. The electronic transport properties are studied with the nonequilibrium Green's function approach. The adsorption geometry has a strong effect on the electronic levels and conductivity. The presence of point defects strongly enhances the molecule-surface interaction but has a surprisingly small effect on the density of states near the Fermi energy. The FDT-surface bond is particularly strong near terraces or steps and leads to significant shifts of the molecular orbitals relative to the gas phase. For all considered defect types except the single adatom the electronic conductivity through the FDT molecule is decreased compared to adsorption on perfect surfaces.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Chemical Physics, Vol. 128, No. 6, 064704, 11.02.2008.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Ferrocene-1,1′ -dithiol as molecular wire between Ag electrodes
T2 - The role of surface defects
AU - Bredow, Thomas
AU - Tegenkamp, Christoph
AU - Pfnür, Herbert
AU - Meyer, J.
AU - Maslyuk, V. V.
AU - Mertig, I.
PY - 2008/2/11
Y1 - 2008/2/11
N2 - The interaction of ferrocene- 1, 1′ -dithiol (FDT) with two parallel Ag(111) surfaces has been theoretically studied at density-functional level. The effect of surface defects on the energetic and electronic structure was investigated. The electronic transport properties are studied with the nonequilibrium Green's function approach. The adsorption geometry has a strong effect on the electronic levels and conductivity. The presence of point defects strongly enhances the molecule-surface interaction but has a surprisingly small effect on the density of states near the Fermi energy. The FDT-surface bond is particularly strong near terraces or steps and leads to significant shifts of the molecular orbitals relative to the gas phase. For all considered defect types except the single adatom the electronic conductivity through the FDT molecule is decreased compared to adsorption on perfect surfaces.
AB - The interaction of ferrocene- 1, 1′ -dithiol (FDT) with two parallel Ag(111) surfaces has been theoretically studied at density-functional level. The effect of surface defects on the energetic and electronic structure was investigated. The electronic transport properties are studied with the nonequilibrium Green's function approach. The adsorption geometry has a strong effect on the electronic levels and conductivity. The presence of point defects strongly enhances the molecule-surface interaction but has a surprisingly small effect on the density of states near the Fermi energy. The FDT-surface bond is particularly strong near terraces or steps and leads to significant shifts of the molecular orbitals relative to the gas phase. For all considered defect types except the single adatom the electronic conductivity through the FDT molecule is decreased compared to adsorption on perfect surfaces.
UR - http://www.scopus.com/inward/record.url?scp=39349088932&partnerID=8YFLogxK
U2 - 10.1063/1.2827867
DO - 10.1063/1.2827867
M3 - Article
C2 - 18282064
AN - SCOPUS:39349088932
VL - 128
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 6
M1 - 064704
ER -