乙撑基对分子的构象、电导性质的影响  

Effects of ethylene group on the conformation and conductance of molecules

作　　者：陈浩兵 王旭[1] 肖博怀 周疆豪 王瑞霞 李云川 Chen Haobing;Wang Xu;Xiao Bohuai;Zhou Jianghao;Wang Ruixia;Li Yunchuan(Faculty of Materials Science,Wuhan University of Science and Technology,Wuhan 430081,China)

机构地区：[1]武汉科技大学材料学部,湖北武汉430081

出　　处：《武汉科技大学学报》2023年第6期436-440,共5页Journal of Wuhan University of Science and Technology

基　　金：国家自然科学基金项目(21705122);武汉科技大学优秀中青年科技创新团队计划项目(T2021002)。

摘　　要：本研究结合单分子电导测量技术和密度泛函理论(DFT),在分子层面上研究了含乙撑基分子Et-TBCN和不含乙撑基分子TBCN的电荷传导能力。结果表明,乙撑基可以调控分子的构象和减小分子的能带间隙,这使得Et-TBCN相比TBCN拥有更强的电荷传输能力。The charge conductance of ethylene-containing molecules Et-TBCN and ethylene-uncontaining molecules TBCN was investigated via single-molecule conductance measurement techniques and density-functional theory calculations at the molecular level.The results show that the ethylidene group can modulate the conformation of the molecule and reduce the band gap of the molecule,which enables Et-TBCN to possess a stronger charge transport ability compared with TBCN.

关 键 词：乙撑基 调控构象 调控能级 电荷传输 

分 类 号：O641[理学—物理化学]