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Updated: Jun 15, 2026

Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
Published on: March 4, 2021
Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene
Djardiel S Gomes1,2, Isaac M Felix3, Willian F Radel4
1Department of Applied Physics, State University of Campinas, Gleb Wataghin Institute of Physics, Campinas, São Paulo 13083-859, Brazil.
Abstract:
Recently synthesized porous 12-atom-wide armchair graphene nanoribbons (12-AGNRs) exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical behavior. This work presents a comprehensive theoretical characterization of pristine and porous 12-AGNRs based on density functional theory (DFT) and molecular dynamics simulations. DFT calculations reveal substantial electronic modifications, including band gap widening and the emergence of localized states. Analyzed within the Bethe-Salpeter equation framework, the optical properties highlight strong excitonic effects and significant absorption shifts. Thermal transport simulations indicate a pronounced reduction in conductivity due to enhanced phonon scattering at the nanopores. At the same time, MD-based mechanical analysis shows decreased stiffness and strength while maintaining the structural integrity. Despite these modifications, porous 12-AGNRs remain mechanically and thermally stable. These findings establish porosity engineering as a powerful strategy for tailoring graphene nanoribbons' functional properties, reinforcing their potential for nanoelectronic, optoelectronic, and thermal management applications.
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