2020-03-042024-05-13https://scholars.lib.ntu.edu.tw/handle/123456789/652111摘要：本計畫探討分子電子學(molecular electronics)領域的能階匹配現象(energy-level alignment)，亦即電極的電子受偏壓、分子結構、分子軌域及費米能階的影響，在分子尺度下的傳遞機制。我們以整流現象(rectifier)為例，敘述這個領域的理論預期和實驗量測結果的差異。針對分子結構上的差異，我們提出的分子具備(1)含飽和烷的decoupling unit，(2)具強電極-表面作用力的-CC-Au頭基，(3)具奇&#63849;環的分子(Forst circles)，(4)具電化學活性的結構設計。有別於這個領域的以施加偏壓於兩電極的量測方式，我們將加入電化學改變工作電極的費米能階的方式，以檢視能階匹配現象。<br> Abstract: This project focuses on energy-level alignment for functional single-molecule devices in which the electric characteristics are dependent on bias, molecular structures, molecular orbitals, and the Fermi level of electrodes. It is difficult to demonstrate the concept of energy-level alignment because, upon changing the Fermi level to meet the alignment with the molecular frontier orbitals, the bias changes concomitantly and thus it is confusing whether the results are associated with the bias or the Fermi level. In addition, the MO levels shift when the electric field is applied. Electrochemical methods that can drive the Fermi level without changing the bias appear a good approach. However, the characteristics of align and then mis-align with a peaked shape in the scanning of Fermi level does not take place. Accordingly, to examine the energy-level alignment, we propose the study of molecules (1) with decoupling unit of methylene chains, (2) with the acetylene anchoring group (i.e., with strong headgroup-electrode interactions), (3) with an odd-member ring (5- or 7-member ring, to have either HOMO or LUMO closer to the Fermi level than the other frontier orbital), and (4) with electrochemical activity to ensure the presence of a moiety exhibiting good coupling with the electrode.量子傳輸單分子導電性質能階匹配掃描式穿隧顯微術結合電化學之掃描式穿隧顯微術quantum transportsingle-molecule conductanceenergy-level alignmentscanning tunneling microscopyelectrochemical-STM