Di Carlo, A.; Gheorghe, M.; Lugli, P.; Sternberg, M.A.
Theoretical tools for transport in molecular nanostructures
We have developed a quantum simulation tool to investigate transport in molecular structures. The method is based on the joint use of a density functional tight binding (DFTB) and of a Green's function technique which allows us the calculation of current flow through the investigated structures. Typical calculations are shown for carbon-nanotube-based field effect transistors and for DNA fragments. Transport; molecular structures