Evaluation and Survey of Electron Transport through Organic Molecules for Molecular Devices

本研究计划涵盖了一系列在分子电子学中具有潜在应用的纳米材料，如石墨烯纳米带、氮掺杂的帽状碳纳米管、金刚烷三脚架等，在本报告中，我们将利用非平衡绿色函数方法和基于局域轨道基组的电子结构密度泛函理论（DFT）来研究纳米线的输运性质。也就是说，我们研究了离域前线轨道能级与金属电极费米能级的关系，并估算了通过原子和分子导线的电子输运性质。

This research project has covered a wide range of nanoscale materials, which have potential application in molecular electronics, such as graphene nanoribbons, nitrogen-doped capped carbon nanotubes, adamantane tripod linkage, and so on. In this report, we will present the transport properties of nanowires using the nonequilibrium Green's function approach and the density functional theory (DFT)of electronic structures using local orbital basis sets. Namely, we have investigated a relationship of the energy levels of delocalized frontier orbitals and Fermi level of metal electrodes and estimated the electronic transport properties through atomic and molecular wires.