2008
DOI: 10.1063/1.2827867
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Ferrocene-1,1′-dithiol as molecular wire between Ag electrodes: The role of surface defects

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 non-equilibrium 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 su… Show more

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Cited by 12 publications
(12 citation statements)
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“…[3] Thin films based on Fc derivatives have also been successfully demonstrated as part of transistors, [4] in redox batteries, [5] switchable surfaces, [6] rectification, [7] memory devices, [8] molecular switches, [9] and molecular wires. [10] The microscopic arrangement of the Fc derivatives in the corresponding film is very vital in controlling the charge transport and electronic properties. Therefore, understanding and controlling the microscopic structure or arrangements of the molecules in the film is very important.…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…[3] Thin films based on Fc derivatives have also been successfully demonstrated as part of transistors, [4] in redox batteries, [5] switchable surfaces, [6] rectification, [7] memory devices, [8] molecular switches, [9] and molecular wires. [10] The microscopic arrangement of the Fc derivatives in the corresponding film is very vital in controlling the charge transport and electronic properties. Therefore, understanding and controlling the microscopic structure or arrangements of the molecules in the film is very important.…”
Section: Introductionmentioning
confidence: 99%
“…Films of Fc derivatives are demonstrated as suitable materials for charge transport at interfaces, [2] and electrodes [3] . Thin films based on Fc derivatives have also been successfully demonstrated as part of transistors, [4] in redox batteries, [5] switchable surfaces, [6] rectification, [7] memory devices, [8] molecular switches, [9] and molecular wires [10] …”
Section: Introductionmentioning
confidence: 99%
“…A molecular wire, containing ferrocene as the central functional molecular unit, has been reported to exhibit remarkably high conductance in comparison to an organic wire of similar length without ferrocene unit . Most recent research with ferrocene as functional unit has been done with thiols as end groups and noble metals as electrode materials, such as Ag or Au . The Au‐thiol bond is known to be strong and very robust, and several experiments have been carried out with this combination .…”
Section: Introductionmentioning
confidence: 99%
“…Electroactive ligands (reducing/oxidizing species) like ferrocene ,, and cobaltocene have been studied for applications that include photoexcited hole conductors and photoredox systems. In previous reports, ferrocene was anchored to the surface of the NCs through hydrocarbon spacers with alkyl chains length of 3–12 carbon units. , It was suggested by theory and simulations , and experimentally , that the hole transfer rate from the photoexcited NCs surface (donor) to the ferrocene moiety (acceptor) depends on the hydrocarbon spacer length. The donor–acceptor charge transfer rate constant decreases exponentially with increasing donor–acceptor bridge distance. ,, In addition, complete removal of organic ligands through ligand exchange processes is difficult.…”
Section: Introductionmentioning
confidence: 99%