Professor Adalberto Fazzio

@article{Petry2024,

title = {Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans},

author = {Romana Petry and James M. de Almeida and Francine Côa and F. Crasto de Lima and Diego Stéfani T Martinez and Adalberto Fazzio},

doi = {10.3762/bjnano.15.105},

issn = {2190-4286},

year  = {2024},

date = {2024-10-30},

urldate = {2024-10-30},

journal = {Beilstein J. Nanotechnol.},

volume = {15},

pages = {1297--1311},

publisher = {Beilstein Institut},

abstract = {Graphene oxide (GO) undergoes multiple transformations when introduced to biological and environmental media. GO surface favors the adsorption of biomolecules through different types of interaction mechanisms, modulating the biological effects of the material. In this study, we investigated the interaction of GO with tannic acid (TA) and its consequences for GO toxicity. We focused on understanding how TA interacts with GO, its impact on the material surface chemistry, colloidal stability, as well as, toxicity and biodistribution using the Caenorhabditis elegans model. Employing computational modeling, including reactive classical molecular dynamics and ab initio calculations, we reveal that TA preferentially binds to the most reactive sites on GO surfaces via the oxygen-containing groups or the carbon matrix; van der Waals interaction forces dominate the binding energy. TA exhibits a dose-dependent mitigating effect on the toxicity of GO, which can be attributed not only to the surface interactions between the molecule and the material but also to the inherent biological properties of TA in C. elegans. Our findings contribute to a deeper understanding of GO’s environmental behavior and toxicity and highlight the potential of tannic acid for the synthesis and surface functionalization of graphene-based nanomaterials, offering insights into safer nanotechnology development.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lemos2024,

title = {Platinum Selenide Nanoparticle Synthesis and Reaction with Butyllithium Breaking the Long-Range Ordering Structure},

author = {Victor Secco Lemos and Daniel Angeli de Moraes and Iara de Lacerda Pataca and Olavo Fiamencini Verruma and Carolina Pirogini Torres and Angela Albuquerque and Ingrid Rodríguez-Gutiérrez and Danilo Biazon Janes and F. Crasto de Lima and Flavio Leandro Souza and Edson Roberto Leite and Adalberto Fazzio and João Batista Souza Junior},

url = {https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.4c00753},

doi = {10.1021/acs.chemmater.4c00753},

issn = {1520-5002},

year  = {2024},

date = {2024-09-10},

urldate = {2024-09-10},

journal = {Chem. Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {PtSe2 is a transition metal dichalcogenide (TMD) material with a broad range of applications, such as sensors, electronics, and catalysis. Although 2D monolayers of PtSe2 have been widely studied, the synthesis of controlled PtSe2 nanoparticles (NPs) is still unexplored. Here, the new strategy to synthesize PtSe2 NPs was to react Pt NPs with selenium in a liquid state inside a homemade closed reactor. Afterward, the PtSe2 NPs reaction with butyllithium led to cleavage of the covalent bond along the ab-plane of 2D material (intralayer) and broke the PtSe2 long-range structure. The result was a PtSex nanomaterial with a greater concentration of defects having only the short-range ordering but keeping the local structure, as proved by Raman and ePDF analyses. X-ray photoelectron spectroscopy revealed a higher contribution from defects (Pt 4f ∼72 eV) for PtSex compared to the crystalline PtSe2 chemical environment (∼73.2 eV), probably due to the creation of edges on the surface of PtSex. PtSe2, and PtSex NPs’ performance toward the hydrogen evolution reaction (HER) application was tested, which indicated a better efficiency than bulk PtSe2. However, the disordered PtSex sample has better electrocatalytic activity, as the number of defects and increased edge exposure create more active sites. Therefore, the results reported here indicate that PtSe2 NPs can be produced using a fast and simple method compared to standard selenization processes, and the activation toward the HER was further enhanced by defect engineering.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.110.035111,

title = {Exploring topological transport in Pt2HgSe3 nanoribbons: Insights for spintronic device integration},

author = {Rafael L. H. Freire and F. Crasto de Lima and Roberto H. Miwa and Adalberto Fazzio},

url = {https://link.aps.org/doi/10.1103/PhysRevB.110.035111},

doi = {10.1103/PhysRevB.110.035111},

year  = {2024},

date = {2024-07-02},

urldate = {2024-07-01},

journal = {Phys. Rev. B},

volume = {110},

issue = {3},

pages = {035111},

publisher = {American Physical Society},

abstract = {The discovery of the quantum spin Hall effect led to the exploration of the electronic transport for spintronic devices. We theoretically investigated the electronic conductance in large-gap realistic quantum spin Hall system Pt2⁢HgSe3 nanoribbons. By an ab initio approach, we found that the edge states present a penetration depth of about 0.9 nm, much smaller than those predicted in other two-dimensional topological systems, thus, suggesting that Pt2⁢HgSe3 allows the exploitation of topological transport properties in narrow ribbons. Using nonequilibrium Green's function calculations, we have examined the electron conductivity upon the presence of Se↔Hg antistructure defects randomly distributed in the Pt2⁢HgSe3 scattering region. By considering scattering lengths up to 109 nm, we found localization lengths that can surpass micrometer sizes for narrow nanoribbons (<9 nm). These findings can contribute to further understanding the behavior of topological insulators under realistic conditions and their integration within electronic spintronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{FIUZA2024101828,

title = {Visualization of electron beam-induced desintering of nanostructured ceramics at the atomic scale},

author = {Tanna E. R. Fiuza and Bruno Focassio and Jefferson Bettini and Gabriel R. Schleder and Murillo H. M. Rodrigues and João B. Souza Junior and Adalberto Fazzio and Rodrigo B. Capaz and Edson R. Leite},

url = {https://www.sciencedirect.com/science/article/pii/S2666386424000535},

doi = {https://doi.org/10.1016/j.xcrp.2024.101828},

issn = {2666-3864},

year  = {2024},

date = {2024-02-12},

urldate = {2024-01-01},

journal = {Cell Reports Physical Science},

pages = {101828},

abstract = {Summary 

Mass diffusion and local tensile stress associated with electron beam irradiation can favor the desintering process. Here, we report the electron beam-induced desintering of ZrO2 thin films at the atomic scale with unprecedented spatial resolution using high-resolution transmission electron microscopy (HRTEM). Our results confirm earlier works in which desintering is driven by tensile stress acting on the bridge if an external stimulus, such as irradiation, triggers atom mobility. Additionally, we find departures from classical microscopic descriptions: a very stable nanobridge is formed and evolves until rupture with a constant dihedral angle instead of a brittle rupture. An adapted model for desintering at the nanoscale is proposed using the experimental findings. This work provides insights that may improve the knowledge of the rupture of ceramic materials at the nano and atomic scales, contributing to a better knowledge of materials’ behavior.},

keywords = {atom mobility, ceramics, desintering, HRTEM, thin films, ZrO},

pubstate = {published},

tppubtype = {article}

}

@article{focassio2024covariant,

title = {Covariant Jacobi-Legendre expansion for total energy calculations within the projector-augmented-wave formalism},

author = {Bruno Focassio and Michelangelo Domina and Urvesh Patil and Adalberto Fazzio and Stefano Sanvito},

year  = {2024},

date = {2024-01-01},

journal = {arXiv preprint arXiv:2408.08876},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Focassio2023,

title = {Linear Jacobi-Legendre expansion of the charge density for machine learning-accelerated electronic structure calculations},

author = {Bruno Focassio and Michelangelo Domina and Urvesh Patil and Adalberto Fazzio and Stefano Sanvito},

doi = {10.1038/s41524-023-01053-0},

issn = {2057-3960},

year  = {2023},

date = {2023-12-00},

journal = {npj Comput Mater},

volume = {9},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractKohn–Sham density functional theory (KS-DFT) is a powerful method to obtain key materials’ properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To address this issue, machine learning (ML) models can be used as surrogates to find the ground-state charge density and reduce the computational overheads. We develop a grid-centred structural representation, based on Jacobi and Legendre polynomials combined with a linear regression, to accurately learn the converged DFT charge density. This integrates into a ML pipeline that can return any density-dependent observable, including energy and forces, at the quality of a converged DFT calculation, but at a fraction of the computational cost. Fast scanning of energy landscapes and producing starting densities for the DFT self-consistent cycle are among the applications of our scheme.},

keywords = {Computer Science Applications, General Materials Science, Mechanics of Materials, Modeling and Simulation},

pubstate = {published},

tppubtype = {article}

}

@article{Claro2023,

title = {From micro- to nano- and time-resolved x-ray computed tomography: Bio-based applications, synchrotron capabilities, and data-driven processing},

author = {Pedro I. C. Claro and Egon P. B. S. Borges and Gabriel R. Schleder and Nathaly L. Archilha and Allan Pinto and Murilo Carvalho and Carlos E. Driemeier and Adalberto Fazzio and Rubia F. Gouveia},

doi = {10.1063/5.0129324},

issn = {1931-9401},

year  = {2023},

date = {2023-06-01},

volume = {10},

number = {2},

publisher = {AIP Publishing},

abstract = {X-ray computed microtomography (μCT) is an innovative and nondestructive versatile technique that has been used extensively to investigate bio-based systems in multiple application areas. Emerging progress in this field has brought countless studies using μCT characterization, revealing three-dimensional (3D) material structures and quantifying features such as defects, pores, secondary phases, filler dispersions, and internal interfaces. Recently, x-ray computed tomography (CT) beamlines coupled to synchrotron light sources have also enabled computed nanotomography (nCT) and four-dimensional (4D) characterization, allowing in situ, in vivo, and in operando characterization from the micro- to nanostructure. This increase in temporal and spatial resolutions produces a deluge of data to be processed, including real-time processing, to provide feedback during experiments. To overcome this issue, deep learning techniques have risen as a powerful tool that permits the automation of large amounts of data processing, availing the maximum beamline capabilities. In this context, this review outlines applications, synchrotron capabilities, and data-driven processing, focusing on the urgency of combining computational tools with experimental data. We bring a recent overview on this topic to researchers and professionals working not only in this and related areas but also to readers starting their contact with x-ray CT techniques and deep learning.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{CrastodeLima_2023,

title = {Topological insulating phase arising in transition metal dichalcogenide alloy},

author = {F. Crasto de Lima and B Focassio and Roberto H. Miwa and Adalberto Fazzio},

url = {https://dx.doi.org/10.1088/2053-1583/acc670},

doi = {10.1088/2053-1583/acc670},

year  = {2023},

date = {2023-04-01},

urldate = {2023-04-01},

journal = {2D Materials},

volume = {10},

number = {3},

pages = {035001},

publisher = {IOP Publishing},

abstract = {Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with of Se atoms substituted by Hg, Pt2HgSe3 (jacutingaite, a naturally occurring mineral) is a 2D topological insulator with a large bandgap. Based on ab-initio calculations, we investigate the energetic stability, and the topological transition in Pt(Hg x Se)2 as a function of alloy concentration, and the distribution of Hg atoms embedded in the PtSe2 host. Our findings reveal the dependence of the topological phase with respect to the alloy concentration and robustness with respect to the distribution of Hg. Through a combination of our ab-initio results and a defect wave function percolation model, we estimate the random alloy concentration threshold for the topological transition to be only . Our results expand the possible search for non-trivial topological phases in random alloy systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevLett.130.116204,

title = {Connecting Higher-Order Topology with the Orbital Hall Effect in Monolayers of Transition Metal Dichalcogenides},

author = {Marcio Costa and Bruno Focassio and Luis M. Canonico and Tarik P. Cysne and Gabriel R. Schleder and R. B. Muniz and Adalberto Fazzio and Tatiana G. Rappoport},

url = {https://link.aps.org/doi/10.1103/PhysRevLett.130.116204},

doi = {10.1103/PhysRevLett.130.116204},

year  = {2023},

date = {2023-03-01},

journal = {Phys. Rev. Lett.},

volume = {130},

issue = {11},

pages = {116204},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silvestre2023,

title = {Nanoscale structural and electronic properties of cellulose/graphene interfaces},

author = {G. H. Silvestre and F. Crasto de Lima and J. S. Bernardes and Adalberto Fazzio and Roberto H. Miwa},

doi = {10.1039/d2cp04146d},

issn = {1463-9084},

year  = {2023},

date = {2023-01-04},

urldate = {2023-01-04},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

number = {2},

pages = {1161--1168},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element.},

keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{D3TA04225Ab,

title = {Patterning edge-like defects and tuning defective areas on the basal plane of ultra-large MoS2 monolayers toward hydrogen evolution reaction},

author = {Bianca Rocha Florindo and Leonardo Hideki Hasimoto and Nicolli Freitas and Graziâni Candiotto and Erika Nascimento Lima and Cláudia Lourenço and Ana Beatriz Sorana Araujo and Carlos Ospina and Jefferson Bettini and Edson Roberto Leite and Renato S Lima and Adalberto Fazzio and Rodrigo B. Capaz and Murilo Santhiago},

url = {http://dx.doi.org/10.1039/D3TA04225A},

doi = {10.1039/D3TA04225A},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {J. Mater. Chem. A},

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {The catalytic sites of MoS2 monolayers towards hydrogen evolution are well known to be vacancies and edge-like defects. However, it is still very challenging to control the position, size, and propagation of defects on the basal plane of MoS2 monolayers by most of defect-engineering routes. In this work, the fabrication of etched arrays on ultra-large supported and free-standing MoS2 monolayers using focused ion beam (FIB) is reported for the first time. By tuning the Ga+ ion dose, it is possible to confine defects near the etched edges or propagate them over ultra-large areas on the basal plane. The electrocatalytic activity of the arrays toward hydrogen evolution reaction (HER) was measured by fabricating microelectrodes using a new method that preserves the catalytic sites. We demonstrate that the overpotential can be decreased up to 290 mV by assessing electrochemical activity only at the basal plane. High-resolution transmission electron microscopy images obtained on FIB patterned freestanding MoS2 monolayers reveal the presence of amorphous regions and X-ray photoelectron spectroscopy indicates sulfur excess in these regions. Density-functional theory calculations provide identification of catalytic defect sites. Our results demonstrate a new rational control of amorphous-crystalline surface boundaries and future insight for defect optimization in MoS2 monolayers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcc.3c00938,

title = {Uncovering the Structural Evolution of Arsenene on SiC Substrate},

author = {Anderson K. Okazaki and Rafael Furlan de Oliveira and Rafael Luiz Heleno Freire and Adalberto Fazzio and F. Crasto de Lima},

url = {https://doi.org/10.1021/acs.jpcc.3c00938},

doi = {10.1021/acs.jpcc.3c00938},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {127},

number = {16},

pages = {7894-7899},

abstract = {Two-dimensional arsenic allotropes have been grown on metallic surfaces, while topological properties have been theoretically described on strained structures. Here, we experimentally grow arsenene by molecular beam epitaxy over the insulating SiC substrate. The arsenene presents a flat structure with a strain field that follows the SiC surface periodicity. Our ab initio simulations, based on the density functional theory, corroborate the experimental observation. The strained structure presents a new arsenene allotrope with a triangular structure, rather than the honeycomb previously predicted for other pnictogens. This strained structure presents a Peierls-like transition leading to an indirect gap semiconducting behavior.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}