Nano-Scale Electronics: Rigorous Quantum Study of a Single Molecule Device

A single molecule made of carbon atoms, namely C100, has been rigorously simulated for application in quantum electronics and related devices. A self-consistent calculation, using density functional theory and a master-slave perturbation approach, has been done in order to characterize the current-voltage curves of the above nano-scale component, that could be the building block for future device concepts based on quantum transport. Charging effects, quantum tunneling, ballistic transport, are shown to characterize the device under study, making it an important element of a potential scalable platform for unconventional electronics with extremely high charge sensitivity.