文献类型：期刊文献

英文题名：OrthogonalStructural Design for Regulating Molecule-ElectrodeCoupling Strength

作者：Ling, Ziyi[1,2];Liu, Yijia[1,2];Wang, Rui[1,2];Ren, Jifeng[1,2];Zou, Qi[1,2]

机构：[1]East China Univ Sci & Technol, Feringa Nobel Prize Scientist Joint Res Ctr, Frontiers Sci Ctr Materiobiol & Dynam Chem, Sch Chem & Mol Engn,Key Lab Adv Mat,Inst Fine Chem, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Feringa Nobel Prize Scientist Joint Res Ctr, Joint Int Res Lab Precis Chem & Mol Engn, Inst Fine Chem,Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2026

卷号：26

期号：29

起止页码：9641

外文期刊名：NANO LETTERS

收录：;Scopus(收录号：2-s2.0-105046298745);WOS:【SCI-EXPANDED(收录号:WOS:001825500700001)】；

基金：This work was supported by the National Natural Science Foundation of China (22588101, and 22475068), the Top-notch Project of Shanghai Oriental Talents Program (BJJY2025100), Fundamental and Interdisciplinary Disciplines Breakthrough Plan of the Ministry of Education of China (JYB2025XDXM404), the Science and Technology Commission of Shanghai Municipality (24DX1400200), and the Program of Introducing Talents of Discipline to Universities (B16017). The authors thank Prof. Qinghai Zhou (Shanghai Normal University) for the guidance of theoretical calculations.

语种：英文

外文关键词：molecule-electrode coupling strength; structuraldesign; single-molecule junctions; charge transport; anchoring groups

摘要：Modulating molecule-electrode coupling strength is crucial for optimizing molecular device performance, yet achieving precise and efficient control through molecular structural design remains challenging. Here, we orthogonally incorporate pyridine (P) and methylthio (S) anchoring groups into varied electron-deficiency cores, including benzene (B), benzothiadiazole (BT), and benzobisthiadiazole (BBT), and investigate six derivatives using the scanning tunneling microscope break junction (STM-BJ) technique. With increasing electron deficiency of the molecular core, theoretical calculations reveal a substantially larger improvement in energy-level alignment for methylthio than pyridine derivatives, yet this advantage is largely offset by the more pronounced reduction in molecule-electrode coupling for methylthio-terminated junctions, resulting in comparable conductance enhancement for both anchoring groups. For a given molecular core, stronger molecule-electrode coupling in methylthio derivatives promotes charge transport, resulting in higher conductance than pyridine derivatives. This orthogonal design strategy provides a general route for precise and efficient tuning of molecule-electrode interactions.