21 citations · 66 across the 10 of their papers we have counts for
10 papers
Irida-Graphene: A New 2D Carbon Allotrope
M. L. Pereira Junior, W. F. da Cunha, W. F. Giozza +2
Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp carbon allotrop…
Thermal Stability and Fracture Patterns of a Recently Synthesized Monolayer Fullerene Network: A Reactive Molecular Dynamics Study
L. A. Ribeiro Junior, M. L. Pereira Júnior, W. F. Giozza +2
New monolayer 2D carbon structures, namely qHPC60 and qTPC60, were recently synthesized by covalently bonding C60 polymers. Here, we carried out Reactive (ReaxFF) molecular dynamic…
Evaluation of Peppermint Leaf Flavonoids as SARS-CoV-2 Spike Receptor-Binding Domain Attachment Inhibitors to the Human ACE2 Receptor: A Molecular Docking Study
M. L. Pereira Júnior, R. T. de Sousa Junior, G. D. Amvame Nze +2
Virtual screening is a computational technique widely used for identifying small molecules which are most likely to bind to a protein target. Here, we performed a molecular docking…
Electronic and Structural Properties of Janus SMoSe/MoX (X=S,Se) In-plane Heterojunctions: A DFT Study
Ramiro M. dos Santos, Wiliam F. da Cunha, William F. Giozza +3
The electronic and structural properties of Janus MoSSe/MoX (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory…
A DFT Study on the Electronic Structure of In-Plane Heterojunctions of Graphene and Hexagonal Boron Nitride Nanoribbons
Ramiro M. dos Santos, William F. Giozza, Rafael T. de Sousa Júnior +3
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of th…
On the Electronic Structure of a Recently Synthesized Graphene-like BCN Monolayer from bis-BN Cyclohexane: A DFT Study
Ramiro M. dos Santos, William F. Giozza, Rafael T. de Sousa Júnior +2
Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron-carbon-nitrogen…
On the Elastic Properties and Fracture Patterns of MoX2 (X = S, Se, Te) Membranes: A Reactive Molecular Dynamics Study
M. L. Pereira Júnior, C. M. Viana de Araújo, J. M. de Sousa +4
We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se,…
Charge Density Wave Transport in Porous Graphene Nanoribbons
Wiliam F. da Cunha, Marcelo L. Pereira Júnior, William F. Giozza +3
Porous graphene (PG) forms a class of graphene-related materials with nanoporous architectures. Their unique atomic arrangements present interconnected networks with high surface a…
Charge Transport Mechanism in Chevron--Graphene Nanoribbons
Marcelo Lopes Pereira Junior, Wiliam Ferreira da Cunha, Rafael Timoteo de Sousa Junior +3
From the moment atomic precision control of the growth process of graphene was achieved, more elaborated carbon allotropes were proposed opening new channels for flat optoelectroni…
Tuning Magnetic Properties of Penta-Graphene Bilayers Through Doping with Boron and Oxygen
Ramiro M. dos Santos, Wiliam F. da Cunha, Rafael T. de Sousa Junior +2
Penta-graphene (PG) is a carbon allotrope that has recently attracted the attention of the materials science community due to its interesting properties for renewable energy applic…