2 citations · 3 across the 6 of their papers we have counts for
6 papers
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,…
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…
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…
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…
A DFT Study of the Electronic, Optical, and Mechanical Properties of a Recently Synthesized Monolayer Fullerene Network
Raphael M. Tromer, Luiz A. Ribeiro Junior, Douglas S. Galvão
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C molecules (named qHPC) was recently synthesized. Here, we used DFT simulations to investiga…