24 citations · 32 across the 13 of their papers we have counts for
14 papers
Goldene monolayer as a highly effective catalyst for polysulfide anchoring and conversion: A theoretical study
Nicolas F. Martins, José A. dos S. Laranjeira, Bill D. A. Huacarpuma +3
We use first-principles density functional theory to investigate how lithium sulfide and polysulfide clusters (Li2S, Li2S2, Li2S4, Li2S6, Li2S8, and S8) bind to Goldene, a new two-…
Exploring the Potential of Two-dimensional Borospherene for Toxic Gas Sensing and Capture: A DFT Study
Nicolas F. Martins, José A. dos S. Laranjeira, Kleuton A. L. Lima +2
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way…
A Three-Dimensional Dodecaphenylyne-Derived Carbon Allotrope with Anisotropic and Auxetic-Like Mechanical Behavior
Kleuton A. L. Lima, José A. dos S. Laranjeira, Bill D. A. Huacarpuma +4
We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechani…
Quadrene: A Novel Quasi-2D Carbon Allotrope with High Carrier Mobility
Kleuton A. L. Lima, José A. dos S. Laranjeira, Neymar J. N. Cavalcante +4
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior.…
Kagome Topology in Two-Dimensional Noble-Metal Monolayers
Carlos M. O. Bastos, Emanuel J. A. dos Santos, José A. dos S. Laranjeira +4
Two-dimensional (2D) metallic lattices with kagome topology provide a unique platform for exploring the interplay between geometric frustration, reduced coordination, and lattice s…
Sodium-Decorated Ennea-Graphene: A Novel 2D Carbon Allotrope for High-Capacity Hydrogen Storage
Bill D. Aparicio Huacarpuma, José A. S. Laranjeira, Nicolas F. Martins +4
The development of safe, efficient, and reversible hydrogen storage materials is critical for advancing hydrogen-based energy technologies and achieving carbon-neutral goals. Ennea…
-Irida-Graphene: A New 2D Carbon Allotrope for Sodium-Ion Battery Anodes
José A. S. Laranjeira, Kleuton A. L. Lima, Nicolas F. Martins +4
The quest for sustainable and efficient energy storage has driven the exploration of sodium-ion batteries (SIBs) as promising alternatives to lithium-ion systems. However, the larg…
Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics
Kleuton A. L. Lima, Rodrigo A. F. Alves, Elie A. Moujaes +4
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C, using Density Functional Theory and machine learning-base…
First-Principles and Machine Learning Insights into the Design of DOTT-Carbon and its Lithium-Ion Storage Capacity
Kleuton. A. L. Lima, Ana V. P. Abreu, Alysson M. A. Silva +1
Two-dimensional (2D) carbon-based materials are promising candidates for developing more efficient green energy conversion and storage technologies. This study presents a new 2D ca…
Unveiling a Novel Silicene-Like Material: A DFT Study on Pentahexoctite-Silicon and Its Optoelectronic Characteristics
K. A. L. Lima, L. A. Ribeiro
Silicon-based two-dimensional (2D) materials, including well-known silicene, have garnered considerable attention due to their potential in advanced electronic and optoelectronic a…
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…
A DFT Study on the Mechanical, Electronic, Thermodynamic, and Optical Properties of GaN and AlN Counterparts of Biphenylene Network
Kleuton Antunes Lopes Lima, Luiz Antonio Ribeiro Junior
The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has…
Unveiling the CO2 Adsorption Capabilities of Biphenylene Network Monolayers through DFT Calculations
K. A. Lopes Lima, L. A. Ribeiro Junior
Nanomaterial synthesis and characterization advancements have led to the discovery of new carbon allotropes, such as the biphenylene network (BPN). BPN consists of four-, six-, and…
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…