The study of molecular nanostructures is in the forefront of research due to their high application potential as electronic components. Recently several theoretical groups have placed large effort into developing new tools to accurately describe the electronic properties of molecular nanostructures. This proposal aims to significantly advance the limits of current capabilities and provide the theoretical tools needed to underpin research in nanoelectronics on a five to ten years timescale. The proposed research focuses on the electronic properties of nanostructures, including single-molecule wires, carbon nanotubes, and other carbon nanostructures, such as functionalized graphene strips. The theoretical tools to be used are based on the non-equilibrium Green's function formalism and density functional theory (DFT). The recently-announced code SMEAGOL (Spin and Molecular Electronics in Atomically Generated Orbital Landscapes) developed by the host institution and collaborators is to be used for the study of transport properties. This code works in conjunction with the localized orbital based, linearly scaling DFT code SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms). Where necessary, these calculations are to be augmented with the plane-wave based VASP (Vienna ab initio simulation pakcage) code, which the applicant has vast experience with. One focus of the project is to incorporate electron-phonon interactions into the SMEAGOL code, to enable the study of room temperature transport properties. Successful completion of the research objectives will yield significant progress in the field of molecular electronics. The impact of the planned research may potentially influence the development of applied science in the European Union, as it may eventually boost the progress of research on possible applications in the field of molecular electronics.
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