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physics.comp-ph2024
First-principles calculations of the electronic and optical properties of penta-graphene monolayer: study of many-body effects
Babak Minaie, Seyed A. Ketabi, José M. De Sousa
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the elect…
physics.comp-ph2023
Elasticity of the PCF-graphene-based single-layer and nanotubes performed by state-of-the-art of reactive classical molecular dynamics simulation method
Reza Kalami, Seyed Ahmad Ketabi, José M. De Sousa
A novel two-dimensional carbon allotrope called PCF-graphene has been theoretically proposed. The development of its nanostructured morphology has arrangement a non-aromatic molecu…
physics.comp-ph2023
Elasticity of Irida-graphene-based and Sun-graphene-based nanotubes: A study by fully atomistic reactive classical molecular dynamics simulations
Reza Kalami, Ramon S. Ferreira, Seyed Ahmad Ketabi +1
In this work, we present a theoretical investigation of the elasticity properties of new exotic carbon allotropes studied recently called Irida-graphene and Sun-graphene. The Irida…