Publications

2018
Cariglia M, Giambò R, Perali A. Electronic Properties of Curved Few-Layers Graphene: A Geometrical Approach. Condensed Matter [Internet]. 2018;3 (2}, ARTICLE NUMBER = 1). Publisher's VersionAbstract
We show the presence of non-relativistic Lévy-Leblond fermions in flat three- and four-layers graphene with AB stacking, extending the results obtained in Cariglia et al. 2017 for bilayer graphene. When the layer is curved we obtain a set of equations for Galilean fermions that are a variation of those of Lévy-Leblond with a well defined combination of pseudospin, and that admit Lévy-Leblond spinors as solutions in an approriate limit. The local energy of such Galilean fermions is sensitive to the intrinsic curvature of the surface. We discuss the relationship between two-dimensional pseudospin, labelling layer degrees of freedom, and the different energy bands. For Lévy-Leblond fermions, an interpretation is given in terms of massless fermions in an effective 4D spacetime, and in this case the pseudospin is related to four dimensional chirality. A non-zero energy band gap between conduction and valence electronic bands is obtained for surfaces with positive curvature.
Araujo KAS, Cury LA, Matos MJS, Fernandes TFD, Cançado LG, Neves BRA. Electro-optical interfacial effects on a graphene/π-conjugated organic semiconductor hybrid system. Beilstein Journal of Nanotechnology. 2018;9 :963-974.
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
Soga D, Paiva Jr. RD, Ueno-GuimarÃ\poundses MH, Muramatsu M. Um microscopio caseiro simplificado. Revista Brasileira de Ensino de FÃ\-sica [Internet]. 2017;39. Publisher's Version
da Lima GS, Giordan M. PROPOSITOS DA DIVULGACAO CIENTIFICA NO PLANEJAMENTO DE ENSINO. Ensaio Pesquisa em EducaÃ\SÃ\poundso em CiÃ\textordfemeninencias (Belo Horizonte) [Internet]. 2017;19. Publisher's Version
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
Batista RJC, Torres EAS, de Oliveira AB, Barbosa MCB. A coarse-grained model based on core-oftened potentials for anomalous polymers. Journal of Chemical Sciences [Internet]. 2017;129 (7) :999–1003. Publisher's VersionAbstract
Starting from an anomalous monomeric system, where particles interact via a two-scale core-softened potential, we investigate how the system properties evolve inasmuch as particles are put together to form polymers whose chain size varies from 4 up to 32 monomers. We observed that the density and diffusion anomaly regions in the pressure versus temperature phase diagram of the monomeric system is smaller in the monomeric system when compared with the polymers. We also found that the polymers do not fold into themselves to form solid spheres instead they tend to maximize the chain-fluid contact. Also, Rouse and Reptation models can be employed to describe the polymers diffusive behaviour. But, in contrast to results of simulations where mere interacts via Lennard-Jones potentials, our results shown a much shorter entanglement length of at most 8 monomers.
Nichele J, de Oliveira AB, de Alves LSB, Borges I. Accurate calculation of near-critical heat capacities CP and CV of argon using molecular dynamics. Journal of Molecular Liquids [Internet]. 2017;237 (Supplement C) :65 - 70. Publisher's Version
Ferreira GR, Tannure AM, Cardoso LC, Siqueira MF, Bianchi AGC, Bianchi RF. Colorimetric dosimeter to promote most efficient use of neonatal phototherapy. Sensors and Actuators B: Chemical [Internet]. 2017;240 (Supplement C) :1003 - 1008. Publisher's Version
de Magalhães CET, Savedra RML, Dias KS, Ramos R, Siqueira MF. Structural dependence of MEH-PPV chromism in solution. Journal of Molecular Modeling [Internet]. 2017;23 (3) :91. Publisher's VersionAbstract
The chromism observed in the MEH-PPV polymer in tetrahydrofuran (THF) solution is discussed as a function of the structural morphology of the backbone chains. To evaluate this phenomenon, we carried out simulations employing a hybrid methodology using molecular dynamics and quantum mechanical approaches. Our results support the hypothesis that the morphological order–disorder transition is related to the change from red to blue phase observed experimentally. The morphological disorder is associated with total or partial twisted arrangements in the polymer backbone, which induces an electronic conjugation length more confined to shorter segments. In addition, the main band of the MEH-PPV UV–Vis spectrum at the lower wavelength is related to the blue phase, in contrast to the red phase found for the more planar backbone chains.
Magalhães CET, da Silva MM, Savedra RML, Siqueira MF. Anisotropic electron mobility in fluorene-PPV and fluorene-MEH-PPV. Molecular Physics [Internet]. 2017;115 (3) :357-363. Publisher's Version
Rodrigues EIB, Doria MM, Vargas-Paredes AA, Cariglia M, Perali A. Zero Helicity States in the LaAlO3-SrTiO3 Interface: The Origin of the Mass Anisotropy. Journal of Superconductivity and Novel Magnetism [Internet]. 2017;30 (1) :145–150. Publisher's VersionAbstract
We consider the transverse magnetic moment and torque observed by Li et al. (Nat. Phys. 7, 762 (2011)) in the LaAlO3/SrTiO3 interface and the theoretical model for it based on the zero helicity states. The transverse magnetic moment is explained in terms of an asymmetry between the two sides of the interface. We show here that there is an intrinsic magnetization which gives rise to a mass anisotropy in each side of the interface.
Cariglia M, Giambò R, Perali A. Curvature-tuned electronic properties of bilayer graphene in an effective four-dimensional spacetime. Phys. Rev. B [Internet]. 2017;95 :245426. Publisher's Version
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 Version
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.