33 citations · 113 across the 11 of their papers we have counts for
4 papers · 1 filter
Flow through deformed carbon nanotubes predicted by rigid and flexible water models
Bruno H. S. Mendonça, Elizane E. de Moraes, Alexsandro Kirch +4
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The result…
Evidence for a pressure-induced phase transition of few-layer graphene to 2D diamond
Luiz G. Pimenta Martins, Diego L. Silva, Jesse S. Smith +16
We unveil the diamondization mechanism of few-layer graphene compressed in the presence of water, providing robust evidence for the pressure-induced formation of 2D diamond. High-p…
Tunable Band Gap of Boron Nitride Interfaces under Uniaxial Pressure
Elizane E. Moraes, Taíse M. Manhabosco, Alan B. de Oliveira +1
In this work we show, by means of a density functional theory formalism, that the simple physical contact between hydrogen terminated boron nitride surfaces gives rise to a metalli…
Resistive and rectifying effects of pulling gold atoms at thiol-gold nano-contacts
Ronaldo J. C. Batista, Pablo Ordejón, Hélio Chacham +1
We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As…