A first-principles study of overcrowded alkene-based light-driven rotary molecular motor as a possible optical molecular switch
| Autor: | Lina Shao, Desheng Liu, Jingfen Zhao, Bin Cui, Changfeng Fang |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
chemistry.chemical_classification
Molecular switch Alkene General Physics and Astronomy 02 engineering and technology Conductivity 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Formalism (philosophy of mathematics) chemistry Chemical physics Computational chemistry Light driven Molecular motor Molecule Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Chemical Physics Letters. 678:216-221 |
| ISSN: | 0009-2614 |
| Popis: | We investigate the electronic transport properties of a molecular motor as an optical molecular switch by using the non-equilibrium Green's function formalism combined with first-principles density functional theory. The two main forms of this molecule during the 360° rotation, named the anti -folded isomer and the syn -folded isomer, have shown a consistent difference in the current. The current of the syn -folded isomer is larger than that of the anti -folded isomer, meaning that the conductivity of the molecules alters four times within a rotary cycle. The merit of the photo-induced conductivity tuning makes the molecule a promising candidate for optical molecular switches. |
| Databáze: | OpenAIRE |
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