Efficient and versatile multiphysics/multiscale 3D model of fullerene single electron device

Novel and disruptive nanoscale devices and sensors could be provided by the principle of storage and transport of single electrons, under direct control of external electrodes. The attractive features of these devices include operation at extremely low power, scalability to the sub-nanometer regime and extremely high charge sensitivity. In this work, we consider, as quantum-dot island, a fullerene sphere made of 100 carbon atoms (C1 symmetry group). In this preliminary study, we show details of the DFT calculation, with reference to the computational framework, i.e., master equations theory, used to address the problem.