72 citations · 133 across the 7 of their papers we have counts for
7 papers
Flat bands in ultra-wide gap two-dimensional germanium dioxide
Rafael Franco Ribeiro Reis, Gabriel Elyas Gama Araujo, Danilo Kuritza +3
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF…
Stability of subnanometer MoS wires under realistic environment
Dominike A. P. de Deus, Daniel F. Souza, Andreia L. da Rosa +2
We carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption and diffusion on subnanometer MoS nanowires. The nanowires are robust again…
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption
Erika N. Lima, Andreia L. da Rosa, Renato. B. Pontes +3
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that al…
Electronic, optical and charge transfer properties of topologically protected states in hybrid bismuthene layers
Erika Nascimento Lima, Andreia Luisa da Rosa, Renato Borges Pontes +4
We have performed first-principles calculations of electronic and dielectric properties of single-layer bismuth (bismuthene) adsorbed with -COOH. We show that the Bi-COOH hybrid st…
Stretching of BDT-gold molecular junctions: thiol or thiolate termination?
Amaury de Melo Souza, Ivan Rungger, Renato Borges Pontes +4
It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stabilit…
Formation of Atomic Carbon Chains from Graphene Nanoribbons
Edwin Hobi, Renato B. Pontes, A. Fazzio +1
The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using it ab initio molecular dynamics. We show under what conditions it is possible to obta…