期刊
NANO LETTERS
卷 21, 期 22, 页码 9729-9735出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.1c03626
关键词
Single-molecule machine; Rotation; Single-molecule conductance; Molecular electronics
类别
资金
- National Natural Science Foundation of China [21601182, 92061117]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB20000000]
- Fujian Science and Technology Innovation Laboratory for Optoelectronic Information of China [2021ZR129]
- National Key Research and Development Program of China [2017YFA0204902]
- Fundamental Research Funds for the Central Universities [20720190002]
This study successfully identified the internal rotation of three crank-shaped molecules using scanning tunneling microscope break junction technique and theoretical simulation. Theoretical computational study demonstrated that the orbital energy changes with the conformational flipping, affecting the single-molecule conductance.
Unveiling the internal dynamics of rotation in molecular machine at single-molecule scale is still a challenge. In this work, three crank-shaped molecules are elaborately designed with the conformational flipping between syn and anti fulfilled by two naphthyl groups rotating freely along 1,3-butadiynyl axis. By investigating the single-molecule conductance using scanning tunnelling microscope break junction (STM-BJ) technique and theoretical simulation, the internal rotation of these crank-shaped molecules is well identified through low and high conductance corresponding to syn- and anti-conformations. As demonstrated by theoretically computational study, the orbital energy changes with the conformational flipping and influences the intraorbital quantum interference, thus eventually modulating the single-molecule conductance. This work demonstrates single-molecule conductance measurement to be a rational approach for characterizing the internal rotation of molecular machines.
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