51 citations · 149 across the 23 of their papers we have counts for
23 papers
Beyond Disinformation: Strategic Misrepresentation across Content, Actors, Processes, and Covertness
Arttu Malkamäki, Daniel Balinhas, Letizia Iannucci +8
This article revisits the widely studied problem of disinformation and related phenomena in online social networks (OSNs) by reframing it as a broader problem of misrepresentation.…
Endohedral Derivatives of the Recently Synthesized Two-Dimensional Fullerene Networks: Electronic and Optical Insights from First-Principles Calculations
Marcelo L. Pereira Junior, Raphael M. Tromer, Luiz A. Ribeiro Junior +1
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC), recently synthesized, has emerged as a stable carbon-based material with distinct structural and e…
Phase-Dependent Excitonic Light Harvesting and Photovoltaic Limits in Monolayer Y2TeO2 MOenes
Bill D. A. Huacarpuma, Jose A. dos S. Laranjeira, Nicolas F. Martins +5
We investigate phase-dependent electronic and excitonic phenomena in monolayer Y2TeO2 MOenes in the 1T and 2H polymorphs using first-principles theory and an effective many-body fr…
A Concise Review of Recently Synthesized 2D Carbon Allotropes: Amorphous Carbon, Graphynes, Biphenylene and Fullerene Networks
Ricardo Paupitz, Alexandre F. Fonseca, Mizraim Bessa +6
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, cata…
Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties
I. M. Félix, B. Ipaves, R. B. de Oliveira +5
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope,…
Towards High-Efficiency Solar Cells: Insights into AsNCa 3 Antiperovskite as Active Layer
M. Irfan, B. D. Aparicio-Huacarpuma, C. M. de Oliveira Bastos +7
Advances in photovoltaic technology are a viable route to contribute to cleaner and more sustainable energy solutions, placing perovskite-based materials among the best candidates…
Entangled Interlocked Diamond-like (Diamondiynes) Lattices
C. M. O. Bastos, E. J. A. dos Santos, R. A. F. Alves +3
Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp/sp-hybridized carbon networks, exhibit unique structural motifs that have not been pre…
TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage
José A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima +4
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient…
Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon
Djardiel da S. Gomes, Isaac M. Felix, Willian F. Radel +3
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise contr…
Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene
Emanuel J. A. dos Santos, Rodrigo A. F. Alves, Alexandre C. Dias +3
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer l…
How does Goldene Stack?
Marcelo Lopes Pereira, Emanuel J. A. dos Santos, Luiz Antonio Ribeiro +1
The recent synthesis of Goldene, a 2D atomic monolayer of gold, has opened new avenues in exploring novel materials. However, the question of when multilayer Goldene transitions in…
Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations
Isaac de Macêdo Felix, Raphael Matozo Tromer, Leonardo Dantas Machado +3
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this st…
Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations
Isaac M. Felix, Raphael M. Tromer, Leonardo D. Machado +3
Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metalli…
On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer
Raphael M. Tromer, L. A. Ribeiro Júnior, Douglas S. Galvão +2
Two-dimensional carbon allotropes have attracted much attention due to their extraordinary optoelectronic and mechanical properties, which can be exploited for energy conversion an…
Predicting Psi-BN: computational insights into its mechanical, electronic, and optical characteristics
F. F. Monteiro, K. A. L. Lima, L. A. Ribeiro Junior
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and…
Lattice Thermal Conductivity of 2D Nanomaterials: A Simple Semi-Empirical Approach
R. M. Tromer, I. M. Felix, L. F. C. Pereira +3
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming t…
Elastocaloric Effect in Graphene Kirigami
Luiz A. Ribeiro Junior, Marcelo L. Pereira Junior, Alexandre F. Fonseca
Kirigami, a traditional Japanese art of paper-cutting, has recently been explored for its elastocaloric effect (ECE) in kirigami-based materials (KMs), where applying strain induce…
On the Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones
Raphael M. Tromer, Marcelo L. Pereira Junior, Kleuton A. L. Lima +4
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and react…
2D Porphyrazine: A New Nanoporous Material
R. M. Tromer, M. L. Pereira Junior, L. A. Ribeiro Junior +1
Crystalline microporous materials are solids formed by interconnected pores of less than 2 nm in size. Typically, they possess large surface areas desirable for versatile applicati…
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…
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…
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…
On the Mechanical and Thermal Stability of Free-standing Monolayer Amorphous Carbon
Levi C. Felix, Raphael M. Tromer, Luiz A. Ribeiro Junior +1
Recently (C.-T. Toh et al., Nature 577, 199 (2020)), the first synthesis of free-standing monolayer amorphous carbon (MAC) was achieved. MAC is a pure carbon structure composed of…