56 citations · 168 across the 19 of their papers we have counts for
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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…
Poly-dodecahedrane: A new allotrope of carbon
Siavash Hasanvandi, Elham Neisi, José M. De Sousa
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomer…
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…
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…
Nanomechanical behavior of pentagraphyne-based single-layer and nanotubes through reactive classical molecular dynamics
J. M. De Sousa, W. H. S. Brandão, W. L. A. P. Silva +3
In a recent theoretical study, a new 2D carbon allotrope called pentagraphyne (PG-yne) was proposed. This allotrope is derived from pentagraphene by introducing acetylenic linkages…