Publications

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.