Ferrocene-1,1'-dithiol as molecular wire between Ag electrodes: The role of 
surface defects

Bredow, T.; Tegenkamp, C.; Pfnür, H.; Meyer, Jörg; Maslyuk, V. V.; Mertig, Ingrid

doi:10.1063/1.2827867

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Ferrocene-1,1'-dithiol as molecular wire between Ag electrodes: The role of surface defects

MPS-Authors

/persons/resource/persons21876

Meyer, Jörg
Theory, Fritz Haber Institute, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

802803JCP.pdf
(Preprint), 737KB

Supplementary Material (public)

There is no public supplementary material available

Citation

Bredow, T., Tegenkamp, C., Pfnür, H., Meyer, J., Maslyuk, V. V., & Mertig, I. (2008). Ferrocene-1,1'-dithiol as molecular wire between Ag electrodes: The role of surface defects. The Journal of Chemical Physics, 128(6): 064704. doi:10.1063/1.2827867.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-FD9E-B

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.