T. Chagas, et al.
, “Room temperature observation of the correlation between atomic and electronic structure of graphene on Cu(110)
,” RSC Adv.
, vol. 6, pp. 98001-98009, 2016. Publisher's VersionAbstract
In this work we have used atomically-resolved scanning tunneling microscopy and spectroscopy to study the interplay between the atomic and electronic structure of graphene formed on copper via chemical vapor deposition. Scanning tunneling microscopy directly revealed the epitaxial match between a single layer of graphene and the underlying copper substrate in different crystallographic orientations. Using scanning tunneling spectroscopy we have directly measured the electronic density of states of graphene layers near the Fermi level, observing the appearance of a series of peaks in specific cases. These features were analyzed in terms of substrate-induced perturbations in the structural and electronic properties of graphene by means of atomistic models supported by density functional theory calculations.
J. Nichele, I. B. Jr., A. B. Oliveira, and L. S. Alves
, “Molecular dynamics simulations of momentum and thermal diffusion properties of near-critical argon along isobars
,” The Journal of Supercritical Fluids
, vol. 114, pp. 46 - 54, 2016. Publisher's VersionAbstract
Abstract Three basic diffusion properties of argon – shear viscosity, bulk viscosity and thermal conductivity – were studied in the neighborhood of the critical point using molecular dynamics (MD) and the Lennard-Jones potential energy function. \MD\ simulations were performed along the 1.0Pc and 1.2Pc isobars. Green-Kubo relations and a Lennard-Jones pair potential were used. Four different sets of Lennard-Jones parameters were used. A comparison of computed shear viscosity and thermal conductivity values with data available from the National Institute of Standards and Technology (NIST) displayed a good agreement. Results for bulk viscosity indicated that values of this property cannot be neglected in this thermodynamic region, a result that violates the traditional and much-assumed Stokes hypothesis in classical fluid mechanics. Furthermore, it was shown that in the neighborhood of the critical region the bulk viscosity can have larger values than the shear viscosity.
V. F. L. Filho, et al.
, “Effect of TiO2 Nanoparticles on Polyaniline Films Electropolymerized at Different pH
,” The Journal of Physical Chemistry C
, vol. 120, no. 27, pp. 14977-14983, 2016. Publisher's Version
C. K. B. de Vasconcelos, R. J. C. Batista, M. G. R. da Régis, T. M. Manhabosco, and A. B. de Oliveira
, “A simple model for solute–solvent separation through nanopores based on core-softened potentials
,” Physica A: Statistical Mechanics and its Applications
, vol. 453, pp. 184 - 193, 2016. Publisher's VersionAbstract
Abstract We propose an effective model for solute separation from fluids through reverse osmosis based on core-softened potentials. Such potentials have been used to investigate anomalous fluids in several situations under a great variety of approaches. Due to their simplicity, computational simulations become faster and mathematical treatments are possible. Our model aims to mimic water desalination through nano-membranes through reverse osmosis, for which we have found reasonable qualitative results when confronted against all-atoms simulations found in the literature. The purpose of this work is not to replace any fully atomistic simulation at this stage, but instead to pave the first steps towards coarse-grained models for water desalination processes. This may help to approach problems in larger scales, in size and time, and perhaps make analytical theories more viable.
A. B. Oliveira, H. Chacham, J. S. Soares, T. M. Manhabosco, H. F. V. de Resende, and R. J. C. Batista
, “Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes: Theory and molecular dynamics simulations
, vol. 96, pp. 616-621, 2016. Publisher's Version
P. M. Coelho, et al.
, “Near-edge X-ray absorption spectroscopy signature of image potential states in multilayer epitaxial graphene
,” Surface Science
, vol. 644, pp. 135-140, 2016. Publisher's VersionAbstract
Single layer behavior in multilayer epitaxial graphene has been a matter of intense investigation. This is due to the layer decoupling that occurs during growth of graphene on some types of substrates, such as carbon-terminated silicon carbide. We show here that near-edge X-ray absorption spectroscopy can be used to observe the signature of this decoupling. To this end, samples of multilayer graphene from silicon carbide sublimation were grown with different degrees of decoupling. Raman spectroscopy was used to infer the degree of structural decoupling. X-ray grazing-incidence diffraction and scanning tunneling microscopy showed that growth initiates with the presence of bilayer graphene commensurate structures, while layer decoupling is associated to the formation of incommensurate structures observed for longer sublimation time. Near-edge X-ray absorption spectroscopy was used to probe the electronic states above the Fermi energy. Besides the σ* and π* empty states, image potential states are observed and show a clear change of intensity as a function of incident angle. These image potential states evolve from a graphite- to graphene-like behavior as a function of growth time and can be used to infer the degree of structural coupling among layers.