Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed

Molecular rotors with controllable functions are promising for molecular machines and electronic devices. Especially, fast rotation in molecular rotor enables switchable molecular conformations and charge transport states for electronic applications. However, the key to molecular rotor-based electro...

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Bibliographic Details
Published in:npj computational materials 2020-12, Vol.6 (1), p.1-9, Article 185
Main Authors: Shao, Jian, Zhu, Wenpeng, Zhang, Xiaoyue, Zheng, Yue
Format: Article
Language:English
Subjects:
639/925/927/339
639/925/927/998
Characterization and Evaluation of Materials
Charge transport
Chemistry and Materials Science
Computational Intelligence
Controllability
Electronic devices
Electronic equipment
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Mechanical properties
Molecular machines
Room temperature
Rotation
Rotational states
Rotors
Theoretical
Thermal stability
Tradeoffs
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Summary:Molecular rotors with controllable functions are promising for molecular machines and electronic devices. Especially, fast rotation in molecular rotor enables switchable molecular conformations and charge transport states for electronic applications. However, the key to molecular rotor-based electronic devices comes down to a trade-off between fast rotational speed and thermal stability. Fast rotation in molecular rotor requires a small energy barrier height, which disables its controllability under thermal excitation at room temperature. To overcome this trade-off dilemma, we design molecular rotors with co-axial polar rotating groups to achieve wide-range mechanically controllable rotational speed. The interplay between polar rotating groups and directional mechanical load enables a “stop-go” system with a wide-range rotational energy barrier. We show through density functional calculations that directional mechanical load can modulate the rotational speed of designed molecular rotors. At a temperature of 300 K, these molecular rotors operate at low rotational speed in native state and accelerates tremendously (up to 10 19 ) under mechanical load.
ISSN:2057-3960
2057-3960
DOI:10.1038/s41524-020-00457-6