Towards reakization of single molecule electroncs- Proposal from theory

(1)澄清了水-羟基链中h原子（质子）接力反应的基本过程。我们发现，从扫描隧道显微镜的尖端隧穿电子激发的共享O-H拉伸模式在诱导沿链的连续h原子接力反应中起着不可或缺的作用。(2)我们提出了一个模型来描述纳米级系统在振动诱导开关时的两能级波动和电流-电压特性。该模型的参数是基于系统振动特性的综合密度泛函计算。由此发展的理论已成功地应用于解释与羟基二聚体在Cu（110）上翻转运动有关的实验结果。我们还解释了为什么H与D的同位素交换会导致电流-电压特性出现负差分电阻。(3)给出了金属表面单分子振动介导反应产率的一般通用公式。(4)我们提出了一个模型，使我们能够计算石墨烯在无定形SiO2上的导热系数。

（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.