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Effective Descriptor for Screening Single-Molecule Conductance Switches

  • Junjun Zhou
    Junjun Zhou
    Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China
    More by Junjun Zhou
  • Sha Yang
    Sha Yang
    Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China
    More by Sha Yang
  • Yirong Zhang
    Yirong Zhang
    Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China
    More by Yirong Zhang
  • Ji-Chang Ren*
    Ji-Chang Ren
    Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China
    *Email: [email protected]
    More by Ji-Chang Ren
  • , and 
  • Wei Liu*
    Wei Liu
    Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China
    State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, Jilin, China
    *Email: [email protected]
    More by Wei Liu
Cite this: J. Am. Chem. Soc. 2024, 146, 10, 6962–6973
Publication Date (Web):March 1, 2024
https://doi.org/10.1021/jacs.3c14655
Copyright © 2024 American Chemical Society

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    Abstract

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    The adsorption-type molecular switch exhibits bistable states with an equivalently long lifetime at the organic/inorganic interface, promising reliable switching behavior and superior assembly ability in the electronic circuits at the molecular scale. However, the number of reported adsorption-type molecular switches is currently less than 10, and exploring these molecular switches poses a formidable challenge due to the intricate interplay occurring at the interface. To address this challenge, we have developed a model enabling the identification of diverse molecular switches on metal surfaces based on easily accessible physical characteristics. These characteristics primarily include the metal valency electron concentration, the work function of metal surfaces, and the electronegativity difference of molecules. Using this model, we identified 56 new molecular switches. Employing the gradient descent algorithm and statistical linear discriminant analysis, we constructed an explicit descriptor that establishes a relationship between the interfacial structure and chemical environment and the stability of molecular switches. The model’s accuracy was validated through density functional theory calculations, achieving a 90% accuracy for aromatic molecular switches. The conductive switching behaviors were further confirmed by nonequilibrium Green’s function transport calculations.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/jacs.3c14655.

    • Highest occupied and lowest unoccupied molecular orbitals of C4N2Cl4 adsorbate on Ir(100) and Ir(110); adsorption energies of C4N2Cl4 on Pt(111) with different symmetric sites; adsorption energies of the whole adsorption systems in the training data set; the effect of work function on different metals and Pearson correlation analysis of the physical parameters; Bader charges for C4N2Cl4 adsorbate on Ir(100) and Ir(110); the values of electron transmission at Fermi energy of the bistable adsorption systems C4N2Cl4 on Ir(111), C4N2Cl4 on Pt(100), C4N2Cl4 on Pt(111), C6Cl6 on Pt(100), and C6Cl6 on Pt(111) including in Figures S1–S5 and Tables S1–S7 (PDF)

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    This article is cited by 1 publications.

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