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Updated: Sep 27, 2025

Development and Functionalization of Electrolyte-Gated Graphene Field-Effect Transistor for Biomarker Detection
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Mechanochemical Molecular Migration on Graphene.

Sayan Banerjee1, Andrew M Rappe1

  • 1Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, United States.

Journal of the American Chemical Society
|April 13, 2022
PubMed
Summary

Graphene

Area of Science:

  • Materials Science
  • Surface Science
  • Computational Chemistry

Background:

  • Graphene's unique electronic properties are well-established.
  • Controlling molecular motion on 2D materials is crucial for nanotechnology.
  • Experimental observations show varied migration trends for aromatic molecules on functionalized graphene.

Purpose of the Study:

  • To investigate the role of graphene curvature in directional molecular motion.
  • To provide atomistic insights into curvature-dependent molecular migration.
  • To reveal the origin of differing migration trends for aromatic molecules.

Main Methods:

  • Density functional theory (DFT) calculations.
  • Analysis of kinetic migration barriers on curved graphene.

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  • Development of a descriptor based on frontier orbital orientation.

    • Main Results:

    • Molecular migration on graphene is influenced by curvature.
    • Kinetic barriers vary with the type (positive/negative) and extent of curvature.
    • Migration preferentially occurs from positive (valley) to negative (mountain) curvature regions.
    • A descriptor correlating frontier orbital orientation with migration trends was developed.

    Conclusions:

    • Graphene curvature can be harnessed to direct molecular motion.
    • Time- and space-varying curvature can drive controlled molecular movement.
    • Further research into other 2D materials for molecular motion control is recommended.