2 citations · 4 across the 20 of their papers we have counts for
21 papers
Corrugated Niobene: Stability, Mechanical and Electronic Properties from First-Principles Calculations
Willian O. Santos, José A. S. Laranjeira, Kleuton A. L. Lima +2
The growing diversity of two-dimensional (2D) materials has expanded opportunities in electronics, energy technologies, catalysis, and optical applications. Within this landscape,…
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…
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…
Effect of Tube Radius on the Adsorption of Chlorothalonil on Single-Walled Carbon and Boron Nitride Nanotube Surfaces: A Theoretical Study for Environmental Remediation
Francisco Gleidson de S. Ferreira, Caio V. C. Ribeiro da Silva, Silvete Guerini +4
We investigated the interaction of the pesticide chlorothalonil (CLT) with single-walled carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) using density functional theory…
Alpha-, Beta-, and Gamma-TODD-G: Novel 2D Planar Carbon Allotropes
Kleuton A. L. Lima, Jose A. S. Laranjeira, Alysson M. A. Silva +5
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16,…
-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…
First-Principles and Machine Learning Investigation of the Structural and Optoelectronic Properties of Dodecaphenylyne: A Novel Carbon Allotrope
Kleuton A. L. Lima, Jose A. S. Laranjeira, Nicolas F. Martins +4
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic,…
Sodium-Decorated P-C3N: A Porous 2D Framework for High-Capacity and Reversible Hydrogen Storage
Jose A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima +4
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen st…
Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage
Jose A. S. Laranjeira, Nicolas F. Martins, Kleuton A. L. Lima +5
Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory…
Athos-Graphene: Computational Discovery of an Art-Inspired 2D Carbon Anode for Lithium-Ion Batteries
Kleuton A. L. Lima, José A. S. Laranjeira, Nicolas F. Martins +4
Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphe…
HOP-graphene: A high-capacity anode for Li/Na-ion batteries unveiled by first-principles calculations
Nicolas F. Martins, José A. S. Laranjeira, Kleuton A. L. Lima +3
The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report…
A Novel Graphyne-Like Carbon Allotrope: 2D Dewar-Anthracyne
José A. S. Laranjeira, Kleuton A. L. Lima, Nicolas F. Martins +3
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary…
Petal-Graphyne: A Novel 2D Carbon Allotrope for High-Performance Li and Na Ion Storage
Kleuton A. L. Lima, José A. S. Laranjeira, Nicolas F. Martins +4
Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its s…
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…
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…
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…