8 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…
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…