56 citations · 168 across the 19 of their papers we have counts for
21 papers
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…
Applications of residues and poles in solutions of some improper integrals evaluation
José Moreira de Sousa
In Physics, we are generally interested in real solutions involving natural phenomena, where knowledge of real functions of real variables is sufficient to obtain physically releva…
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…
First-Principles and Reactive Molecular Dynamics Study of the Elastic Properties of Pentahexoctite-based Nanotubes
W. H. S. Brandão, J. M. De Sousa, A. L. Aguiar +3
Pentahexoctite (PH) is a pure sp hybridized planar carbon allotrope whose structure consists of a symmetric combination of pentagons, hexagons, and octagons. The proposed PH st…
Exploring the Elastic Properties and Fracture Patterns of Me-Graphene Monolayers and Nanotubes through Reactive Molecular Dynamics Simulations
Marcelo L. Pereira Junior, José. M. De Sousa, Wjefferson H. S. Brandão +3
Me-graphene (MeG) is a novel two-dimensional (2D) carbon allotrope. Due to its attractive electronic and structural properties, it is important to study the mechanical behavior of…
Boron Nitride Nanotube Peapod under Ultrasonic Velocity Impacts: A Fully Atomistic Molecular Dynamics Investigation
J. M. De Sousa, L. D. Machado, C. F. Woellner +3
In this work, we investigated the mechanical response and fracture dynamics of boron nitride nanotubes (BNNTs)-peapods under ultrasonic velocity impacts (from 1 km/s to 6 km/s) aga…
Dynamical Formation of Graphene and Graphane Nanoscrolls
M. L. Pereira Júnior, L. A. Ribeiro Júnior, D. S. Galvão +1
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the se…
A Computational Study On the Mechanical Properties of Pentahexoctite Single-layer: Combining DFT and Classical Molecular Dynamics Simulations
W. H. S. Brandão, A. L. Aguiar, L. A. Ribeiro Júnior +2
Studies aimed at designing new allotropic forms of carbon have received much attention. Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed.…
Fully Atomistic Molecular Dynamics Simulations of Elastic Properties of Tetragraphene Monolayer
Wjefferson H. S. Brandão, Acrisio L. Aguiar, Alexandre F. Fonseca +2
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal ring…
On the Mechanical Properties of Popgraphene-based Nanotubes: a Reactive Molecular Dynamics Study
W. H. S. Brandão, A. L. Aguiar, L. A. Ribeiro +2
Carbon-based tubular materials have sparked a great interest for future electronics and optoelectronics device applications. In this work, we computationally studied the mechanical…
Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes
Marcelo L. Pereira Júnior, Luiz A. Ribeiro Júnior, Wjefferson H. S. Brandão +3
Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stab…
Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation
Jose M. de Sousa, Acrisio L. Aguiar, Eduardo C. Girao +3
Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low a…
Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions
Cristiano F. Woellner, Leonardo D. Machado, Pedro A. S. Autreto +2
The behavior of nanostructures under high strain-rate conditions has been object of theoretical and experimental investigations in recent years. For instance, it has been shown tha…
Scale Effects on the Ballistic Penetration of Graphene Sheets
Rafael A. Bizao, Leonardo D. Machado, Jose M. de Sousa +2
Carbon nanostructures are promising ballistic protection materials, due to their low density and excellent mechanical properties. Recent experimental and computational investigatio…
Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation
Jose Moreira de Sousa, Leonardo Dantas Machado, Cristiano Francisco Woellner +2
The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high v…
Hydrogenation Dynamics of Twisted Carbon Nanotubes
Jose M. de Sousa, Pedro A. S. Autreto, Douglas S. Galvao
Carbon Nanotubes (CNTs) are one of the most important materials in nanotechnology. In some of their technological applications (electromechanical oscillators and mechanical actuato…
Torsional 'Superplasticity' of Graphyne Nanotubes
Jose M. de Sousa, Gustavo Brunetto, Vitor R. Coluci +1
Graphyne is a planar two-dimensional carbon allotrope formed by atoms in sp, sp2, and sp3 hybridized states. Topologically graphyne nanotubes (GNTs) can be considered as cylindrica…
Site-dependent hydrogenation on graphdiyne
P. A. S. Autreto, J. M. de Sousa, D. S. Galvao
Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, grap…