Open AccessFerrocene-1,1′-dithiol as molecular wire between Ag electrodes: The role of surface defects
Author(s) -
Thomas Bredow,
Christoph Tegenkamp,
H. Pfnür,
Jörg Meyer,
Volodymyr V. Maslyuk,
Ingrid Mertig
Publication year - 2008
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.2827867
Subject(s) - dithiol , adsorption , conductivity , density of states , fermi level , molecule , electronic structure , molecular orbital , materials science , ferrocene , density functional theory , atomic orbital , chemical physics , fermi energy , electrode , chemistry , condensed matter physics , computational chemistry , electrochemistry , physics , electron , biochemistry , organic chemistry , quantum mechanics
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
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom