关键词: 量子化学, 电子传递, 分子动力学模拟, 电化学, 扫描隧道显微术

Abstract:

Electron transfer through organic molecules is affected by several factors. The influence of electrodes, the interface between the organic molecule and electrodes, the environment and the molecular structure should be considered. In this paper, we reviewed theoretical and experimental studies of molecular electron transfer, such as the molecular dynamics simulations on the formation of the metallic electrodes, quantum chemistry studies on molecular conformation and conductance, and experimental studies of electron transfer in molecular junction using scanning probe microscopy and electrochemistry. Among the experimental methods, microscopic techniques such as scanning probe microscopy have been developed to study molecular electron transfer. Alternatively, macroscopic measurements have also been instructive to obtain the microscopic structural information.

Key words: Quantumchemistry, Electron transfer, Molecular dynamics simulation, Electrochemistry, Scanning probe microscopy