104 citations · 571 across the 17 of their papers we have counts for
8 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…
High throughput investigation of an emergent and naturally abundant 2D material: Clinochlore
Raphaela de Oliveira, Luis A. G. Guallichico, Eduardo Policarpo +10
Phyllosilicate minerals, which form a class of naturally occurring layered materials (LMs), have been recently considered as a low-cost source of two-dimensional (2D) materials. Cl…
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…
Electronic structure of nanocones of boron nitrite
Sergio Azevedo, Mario S. C. Mazzoni, H. Chacham +1
We apply first-principles calculations to study the electronic structure of boron nitride nanocones with disclinations of different angles . Nanocones with odd values of $n…
Stability of antiphase line defects in nanometer-sized boron-nitride cones
Sergio Azevedo, Mario S. C. Mazzoni, Ricardo W. Nunes +1
We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a l…
Electromechanical Effects in Carbon Nanotubes
M. Verissimo-Alves, Belita Koiller, H. Chacham +1
We perform ab initio calculations of charged graphene and single-wall carbon nanotubes (CNTs). A wealth of electromechanical behaviors is obtained: (1) Both nanotubes and graphene…