Towards reakization of single molecule electroncs- Proposal from theory

（1) Elementary processes of H-atom （proton) relay reaction in water-hydroxyl chain was clarified. We found that the shared O-H stretch mode excited by tunneling electrons from a tip of a scanning tunneling microscope plays an indispensable role inducing sequential H-atom relay reaction along the chain.（2) We propose a model to describe two-level fluctuations and current-voltage characteristicsof nanoscale systems that undergo vibrationally induced switching. The parameters of the model are based on comprehensive density functional calculations of the system’s vibrational properties. Thus developed theory has been successfully applied to explain the experimental results associated with a flip motion of hydroxyl dimer on Cu（110). We also explained why the isotopic exchange of H with D leads an appearance of the negative differential resistance of the current-voltage characteristics.（3) We have formulated a general and versatile formula of a vibrationally mediated reaction yield of single molecules on metal surfaces.（4) We propose a model which allows us to calculate a thermal conductivity of graphene on amorphous SiO2.