Professor Felipe Crasto de Lima

@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{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{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{doi:10.1021/acs.jpcc.3c03123,

title = {Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties},

author = {Wanderlã L. Scopel and F. Crasto de Lima and Pedro H. Souza and José E. Padilha and Roberto H. Miwa},

url = {https://doi.org/10.1021/acs.jpcc.3c03123},

doi = {10.1021/acs.jpcc.3c03123},

year  = {2023},

date = {2023-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {127},

number = {35},

pages = {17556-17566},

abstract = {Currently, solid interfaces composed of two-dimensional materials (2D) in contact with metal surfaces (m-surf) have been the subject of intense research, where the borophene bilayer (BBL) has been considered a prominent material for the development of electronic devices based on 2D platforms. In this work, we present a theoretical study of the energetic, structural, and electronic properties of the BBL/m-surf interface, with m-surf = Ag(111), Au(111), and Al(111) surfaces, and the electronic transport properties of BBL channels connected to the BBL/m-surf top contacts. We find that the BBL becomes metallized due to hybridization with the metal surface states, resulting in Ohmic contacts between BBL and m-surf. However, the projected wavefunctions indicate that the inner and top-most boron layers have a weaker interaction with the m-surf, thus retaining their semiconducting character. The net charge transfers reveal that BBL has become n-type (p-type) doped for m-surf = Ag and Al (= Au). A thorough structural characterization of the BBL/m-surf interface, using a series of simulations of X-ray photoelectron spectra, shows that the formation of the BBL/m-surf interface is characterized by a red shift of the B-1s spectra. Further electronic transport results revealed the emergence of a Schottky barrier between 0.1 and 0.2 eV between the BBL/m-surf contact and the BBL channels. We believe that our findings are timely, bringing important contributions to the applicability of BBLs for developing 2D electronic devices.},

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}

}