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Entangled Interlocked Diamond-like (Diamondiynes) Lattices.
Carlos Maciel de Oliveira Bastos1, Emanuel José Alexandrino Dos Santos2, Rodrigo Alkimim Faria Alves2
1Institute of Physics and International Center of Physics, University of Brasília, Brasília, Federal District 70919-970, Brazil.
ACS Omega
|October 13, 2025
Summary
New diamond-like carbon allotropes, diamondiynes, show promise for energy applications. These stable, flexible materials possess wide band gaps and unique interlocking structures, suggesting potential for porous, tunable frameworks.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Diamond-like carbon materials possess unique properties.
- Novel carbon allotropes with interlocked sublattices are of significant interest.
Purpose of the Study:
- To investigate the structural and electronic properties of diamondiynes.
- To explore the potential applications of these new carbon materials.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Utilized semilocal and hybrid exchange-correlation functionals.
- Investigated five distinct diamondyne structures.
Main Results:
- Diamondiynes exhibit thermodynamic stability.
- Electronic band gaps range from 2.2 to 4.0 eV.
- Materials are flexible, highly resistant, and possess tunable properties.
Conclusions:
- Diamondiynes represent a new class of promising carbon materials.
- Their unique properties suggest applications in energy storage and conversion.
- Further development of porous, tunable diamondyne frameworks is warranted.
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