Electronic and Structural Properties of Ferrocene-based Molecules on Ag(111)
The combination of appropriate electronic properties and structural flexibility makes ferrocene-based (organometallic) molecules suitable candidates for molecular electronics. In addition to the thermal stability, high electron mobility and the possibility to use ferrocene units as building blocks for molecular wires, one further unique property of these structures is the supposed low energetical barrier allowing relaxed adsorption geometries between given metal contacts . Ferrocenedithiol (FDT) is one of the simplest members of this class of molecules. Indeed, the energy cost for conformational changes between (local) D5h and D5d symmetry has been calculated to ~4kJ/mol. To get a first insight into adsorption geometry and electronic properties of FDT on Ag(111) surfaces we performe theoretical studies by means of DFT-GGA as implemented in the software package VASP . Models for different adsorption sites, local chemical bonding and results describing the electronic structure of the adsorbed molecule will be shown and compared to experimental results .
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