Publications

2018
de Brito ACF, Correa RS, Pinto AA, Matos MJS, Tenorio JC, Taylor JG, Cazati T. Synthesis, crystal structure, photophysical properties and theoretical studies of a novel bis(phenylisoxazolyl) benzene derivative. Journal of Molecular Structure [Internet]. 2018 :-. Publisher's VersionAbstract
Abstract Isoxazoles have well established biological activities but, have been underexplored as synthetic intermediates for applications in materials science. The aims of this work are to synthesis a novel isoxazole and analyze its structural and photophysical properties for application in electronic organic materials. The novel bis (phenylisoxazolyl) benzene compound was synthesized in four steps and characterized by NMR, high resolution mass spectrometry, differential thermal analysis, infrared spectroscopy, cyclic voltammetry, ultraviolet–visible spectroscopy, fluorescence spectroscopy, \DFT\ and \TDDFT\ calculations. The molecule presented optical absorption in the ultraviolet region (from 290 nm to 330 nm), with maximum absorption length centered at 306 nm. The molar extinction coefficients (ε), fluorescence emission spectra and quantum efficiencies in chloroform and dimethylformamide solution were determined. Cyclic voltammetry analysis was carried out for estimating the \HOMO\ energy level and these properties make it desirable material for photovoltaic device applications. Finally, the excited-state properties of present compound were calculated by time-dependent density functional theory (TDDFT).
Chacham H, Barboza APM, de Oliveira AB, de Oliveira CK, Batista RJC, Neves BRA. Universal deformation pathways and flexural hardening of nanoscale 2D-material standing folds. Nanotechnology [Internet]. 2018;29 (9) :095704. Publisher's VersionAbstract
In the present work, we use atomic force microscopy nanomanipulation of 2D-material standing folds to investigate their mechanical deformation. Using graphene, h-BN and talc nanoscale wrinkles as testbeds, universal force–strain pathways are clearly uncovered and well-accounted for by an analytical model. Such universality further enables the investigation of each fold bending stiffness κ as a function of its characteristic height h 0 . We observe a more than tenfold increase of κ as h 0 increases in the 10–100 nm range, with power-law behaviors of κ versus h 0 with exponents larger than unity for the three materials. This implies anomalous scaling of the mechanical responses of nano-objects made from these materials.
Dias RF, da Rocha Martins J, Chacham H, de Oliveira AB, Manhabosco TM, Batista RJC. Nanoporous Graphene and H-BN from BCN Precursors: First-Principles Calculations. The Journal of Physical Chemistry C [Internet]. 2018;122 (7) :3856-3864. Publisher's Version
Fernandes TFD, Gadelha A, Barboza A, Paniago R, Campos LC, Guimaraes P, Assis P, Almeida Neves BR. Robust nanofabrication of monolayer MoS2 islands with strong photoluminescence enhancement via local anodic oxidation. 2D Materials [Internet]. 2018. Publisher's VersionAbstract
Abstract In this work, we demonstrate the nanofabrication of monolayer MoS2 islands using local anodic oxidation of few-layer and bulk MoS2 flakes. The nanofabricated islands present true monolayer Raman signal and photoluminescence intensity up to two orders of magnitude larger than that of a pristine monolayer. This technique is robust enough to result in monolayer islands without the need of meticulously fine-tuning the oxidation process, thus providing a fast and reliable way of creating monolayer regions with enhanced optical properties and with controllable size, shape, and position.
2017
Martins LGP, Matos MJS, Paschoal AR, Freire PTC, Andrade NF, Aguiar A??sio L, Kong J, Neves BRA, de Oliveira AB, Mazzoni M??rio SC, et al. Raman evidence for pressure-induced formation of diamondene. Nature Communications [Internet]. 2017;8 (1) :96. Publisher's VersionAbstract
Despite the advanced stage of diamond thin-film technology, with applications ranging from superconductivity to biosensing, the realization of a stable and atomically thick two-dimensional diamond material, named here as diamondene, is still forthcoming. Adding to the outstanding properties of its bulk and thin-film counterparts, diamondene is predicted to be a ferromagnetic semiconductor with spin polarized bands. Here, we provide spectroscopic evidence for the formation of diamondene by performing Raman spectroscopy of double-layer graphene under high pressure. The results are explained in terms of a breakdown in the Kohn anomaly associated with the finite size of the remaining graphene sites surrounded by the diamondene matrix. Ab initio calculations and molecular dynamics simulations are employed to clarify the mechanism of diamondene formation, which requires two or more layers of graphene subjected to high pressures in the presence of specific chemical groups such as hydroxyl groups or hydrogens.
Nichele J, de Oliveira AB, de Alves LSB, Jr IB. Accurate calculation of near-critical heat capacities \CP\ and \CV\ of argon using molecular dynamics. Journal of Molecular Liquids [Internet]. 2017;237 :65 - 70. Publisher's VersionAbstract
Abstract Molecular dynamics (MD) employing the Lennard-Jones (LJ) interaction potential was used to compute the heat capacities of argon at constant volume \CV\ and constant pressure \CP\ near the critical point very close to the asymptotic region. The accurate \MD\ calculation of critical divergences was shown to be related to a careful choice of the cutoff radius rc and the inclusion of long-range corrections in the \LJ\ potential. The computed \CP\ and \CV\ values have very good agreement as compared to available \NIST\ data. Furthermore, values of \CV\ in a range of temperatures for which \NIST\ data is not available could be computed. In the investigated range of temperatures, both \CP\ and \CV\ \MD\ results were fitted to a simple mathematical expression based on an empirical model that describes the critical effects when the asymptotic models are not appropriate. The present approach is of general applicability and robust to compute thermophysical properties of fluids in the near-critical region.
de Moraes EE, Coutinho-Filho MD, Batista RJC. Transport Properties of Hydrogenated Cubic Boron Nitride Nanofilms with Gold Electrodes from Density Functional Theory. ACS Omega [Internet]. 2017;2 (4) :1696-1701. Publisher's Version
Versiani AF, Astigarraga RG, Rocha ESO, Barboza APM, Kroon EG, Rachid MA, Souza DG, Ladeira LO, Barbosa-Stancioli EF, Jorio A, et al. Multi-walled carbon nanotubes functionalized with recombinant Dengue virus 3 envelope proteins induce significant and specific immune responses in mice. Journal of Nanobiotechnology [Internet]. 2017;15 (1) :26. Publisher's VersionAbstract
Dengue is the most prevalent arthropod-borne viral disease in the world. In this article we present results on the development, characterization and immunogenic evaluation of an alternative vaccine candidate against Dengue.
Gonçalves JA, Nascimento R, Matos MJS, de Oliveira AB, Chacham H, Batista RJC. Edge-Reconstructed, Few-Layered Graphene Nanoribbons: Stability and Electronic Properties. The Journal of Physical Chemistry C [Internet]. 2017;121 (10) :5836-5840. Publisher's VersionAbstract

J. Phys. Chem. C, 2017, 121 (10), pp 5836–5840

We report a first-principles study of edge-reconstructed, few-layered graphene nanoribbons. We find that the nanoribbon stability increases linearly with increasing width and decreases linearly with increasing number of layers (from three to six layers). Specifically, we find that a three-layer 1.3 nm wide ribbon is energetically more stable than the C60 fullerene, and that a 1.8 nm wide ribbon is more stable than a (10,0) carbon nanotube. The morphologies of the reconstructed edges are characterized by the presence of five-, six-, and sevenfold rings, with sp3 and sp2bonds at the reconstructed edges. The electronic structure of the few-layered nanoribbons with reconstructed edges can be metallic or semiconducting, with band gaps oscillating between 0 and 0.28 eV as a function of ribbon width.

2016
Munk M, Ladeira LO, Carvalho BC, Camargo LSA, Raposo N??dia RB, Serapi??o RV, Quint??o CCR, Silva SR, Soares JS, Jorio A, et al. Efficient delivery of DNA into bovine preimplantation embryos by multiwall carbon nanotubes. Scientific Reports [Internet]. 2016;6 :33588 EP -. Publisher's Version
Chagas T, Cunha THR, Matos MJS, dos Reis DD, Araujo KAS, Malachias A, Mazzoni MSC, Ferlauto AS, Magalhaes-Paniago R. Room temperature observation of the correlation between atomic and electronic structure of graphene on Cu(110). RSC Adv. [Internet]. 2016;6 :98001-98009. 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.
Nichele J, Jr. IB, Oliveira AB, Alves LS. Molecular dynamics simulations of momentum and thermal diffusion properties of near-critical argon along isobars. The Journal of Supercritical Fluids [Internet]. 2016;114 :46 - 54. 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.
Filho VFL, Machado G, Batista RJC, Soares JS, de Oliveira AB, de Vasconcelos C, Lino AA, Manhabosco TM. Effect of TiO2 Nanoparticles on Polyaniline Films Electropolymerized at Different pH. The Journal of Physical Chemistry C [Internet]. 2016;120 (27) :14977-14983. Publisher's Version
de Vasconcelos CKB, Batista RJC, da Régis MGR, Manhabosco TM, de Oliveira AB. A simple model for solute–solvent separation through nanopores based on core-softened potentials. Physica A: Statistical Mechanics and its Applications [Internet]. 2016;453 :184 - 193. 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.
Oliveira AB, Chacham H, Soares JS, Manhabosco TM, de Resende HFV, Batista RJC. Vibrational G peak splitting in laterally functionalized single wall carbon nanotubes: Theory and molecular dynamics simulations. Carbon [Internet]. 2016;96 :616-621. Publisher's Version
Coelho PM, dos Reis DD, Matos MJS, Mendes-de-Sa TG, Goncalves AMB, Lacerda RG, Malachias A, Magalhaes-Paniago R. Near-edge X-ray absorption spectroscopy signature of image potential states in multilayer epitaxial graphene. Surface Science [Internet]. 2016;644 :135-140. 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.
2015
Sathyavathi R, Saha A, Soares JS, Spegazzini N, McGee S, Rao Dasari R, Fitzmaurice M, Barman I. Raman spectroscopic sensing of carbonate intercalation in breast microcalcifications at stereotactic biopsy. Scientific Reports [Internet]. 2015;5 :9907 EP -. Publisher's Version
Alencar AB, Barboza APM, Archanjo BS, Chacham H, Neves BRA. Experimental and theoretical investigations of monolayer and few-layer talc. 2d Materials [Internet]. 2015;2 (1). Publisher's Version
Oliveira CK, Gomes EFA, Prado MC, Alencar TV, Nascimento R, Malard LM, Batista RJC, Oliveira AB, Chacham H, de Paula AM, et al. Crystal-oriented wrinkles with origami-type junctions in few-layer hexagonal boron nitride. Nano Research [Internet]. 2015;8 (5) :1680-1688. Publisher's Version
Nascimento R, da Martins JR, Batista RJC, Chacham H. Band Gaps of BN-Doped Graphene: Fluctuations, Trends, and Bounds. Journal of Physical Chemistry C [Internet]. 2015;119 (9) :5055-5061. Publisher's Version

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