Professor Helio Chacham

@article{doi:10.1021/acs.jpcc.4c00078,

title = {Conduction Percolation in MoS2 Nanoink Humidity Sensors: Critical Exponents and Nanochannel Dimensionality},

author = {Bruno H. S. Mendonça and Neuma Pereira and Natália P. Rezende and Elizane E. de Moraes and Rodrigo G. Lacerda and Helio Chacham},

url = {https://doi.org/10.1021/acs.jpcc.4c00078},

doi = {10.1021/acs.jpcc.4c00078},

year  = {2024},

date = {2024-05-03},

journal = {The Journal of Physical Chemistry C},

volume = {0},

number = {0},

pages = {null},

abstract = {In this paper, we adopt a novel approach to investigate the ionic conduction near the percolation transition in a porous nanomaterial. We make use of a recently discovered humidity sensing property of aerosol-printed MoS2 ink films, where the conductance, originated from ionic transport through water nanochannels within the films, is dependent on the ambient humidity. The experiments, performed for a set of four devices inside a chamber with controlled humidity, allow the experimental fine-tuning of the ionic conduction percolation within each nanoporous device by changing the ambient relative humidity, without the need of different samples for different stoichiometries as in usual percolation experiments. Our results indicate the existence, in our devices, of a common phenomenology consisting of two sequential modifications of the conductance as a function of humidity near percolation. The first is the true percolation transition with a universal critical exponent very close to unity. This is followed by an apparent increase in the critical exponent above the true transition. We also perform molecular dynamics simulations that allow the identification of a possible mechanism for dimensionality changes in the water nanochannels inside the material as a function of either humidity or material geometry as a possible scenario for the observed conductance modification in the conductive phase.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{unknown,

title = {The quality accuracy of TIP4P/2005 and SPC/Fw water models},

author = {João Lemos Valle and Bruno Mendonça and Marcia Barbosa and Helio Chacham and Elizane Moraes},

url = {https://www.if.ufrgs.br/~barbosa/Publications/Physics/valle-JPCB-2024.pdf},

year  = {2024},

date = {2024-01-20},

urldate = {2023-01-01},

abstract = {Water is used as a main solvent in model systems containing bioorganic molecules. Choosing the right water model is an important step in the study of biophysical and biochemical processes that occur in cells. In the present work, we perform molecular dynamics simulations using two distinct force fields for water - the rigid model TIP4P/2005, where only intermolecular interactions are considered, and the flexible model SPC/Fw, where intramolecular interactions are also taken into account. The simulations aim to determine the effect of the inclusion of intramolecular interactions on the accuracy of calculated properties of bulk water (density and thermal expansion 1 coefficient, self-diffusion coefficients, shear viscosity, radial distribution functions, and dielectric constant), as compared to experimental results, over a temperature range between 250 K and 370 K. We find that the results of the rigid model present the smallest deviations relative to experiments for most of the calculated quantities, except for the shear viscosity of supercooled water and the water dielectric constant, where the flexible model presents better agreement with experiments.

},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{CANCADO2024118801,

title = {Science and Metrology of defects in graphene using Raman Spectroscopy},

author = {Luiz G. Cançado and Victor P. Monken and João Luiz E. Campos and Joyce C. C. Santos and Claudia Backes and Hélio Chacham and Bernardo R. A. Neves and Ado Jorio},

url = {https://www.sciencedirect.com/science/article/pii/S0008622324000186},

doi = {https://doi.org/10.1016/j.carbon.2024.118801},

issn = {0008-6223},

year  = {2024},

date = {2024-01-11},

urldate = {2024-01-01},

journal = {Carbon},

pages = {118801},

abstract = {This article offers a historical account of the evolution of defect metrology in graphene through Raman spectroscopy over the past five decades. The application of Raman scattering to the investigation of disorder levels in graphite materials dates back to the 1970s, and substantial advancements have occurred in this field, especially following the isolation of graphene in 2006. The article starts presenting the physics related to structural defects disrupting the translational symmetry in crystalline solids, introducing a relaxation of selection rules in Raman spectroscopy that manifests as peaks induced by disorder, then it delves into significant milestones and provides a practical summary of the principal existing protocols. Furthermore, we explore the contribution of tip-enhanced Raman spectroscopy to gaining deeper insights into fundamental aspects of defects in graphene materials, owing to its capacity for spectroscopic measurements with high spatial resolution. In conclusion, we outline prospects for the further utilization of this innovative technique in enhancing both the science and metrology of defects in graphene and its applications in other two-dimensional systems.},

keywords = {Defects, Grapehene, Line defects, Liquid-phase exfoliation, Number of layers, Point defects, Raman spectroscopy, Tip-enhanced raman spectroscopy},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcc.3c05344,

title = {Unveiling Pseudo-Dirac Resonances in the (7×7)R19.1° Phase of Sulfur Segregated on Cu(111) Surface},

author = {C. G Vieira and Matheus A. P H de Oliveira and W. P. Fernandes and M. J. S. Matos and R. Paniago and Vagner Eustáquio Carvalho and Hélio Chacham and E. A Soares},

url = {https://doi.org/10.1021/acs.jpcc.3c05344},

doi = {10.1021/acs.jpcc.3c05344},

year  = {2023},

date = {2023-12-16},

urldate = {2023-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {127},

number = {51},

pages = {24633-24640},

abstract = {The Cu–S alloy is of great scientific importance due to its wide range of technological applications, including Cu–S antifluorite crystals exhibiting topological states. To gain insights into the sulfur–copper interaction, a simplified model of sulfur adsorption in copper is commonly used, particularly in surface reconstructions like the (7×7)R19.1° phase. However, determining the optimal structural model for this type of reconstruction has been a persistent challenge. Among the various models proposed to explain the reconstruction, Foss and Prince models have gained greater acceptance. In our comprehensive study, we employed a comparative approach utilizing angle-resolved photoemission spectroscopy, scanning tunneling microscopy, and density functional theory calculations. Our objective was to investigate the band structure and local density of states of this reconstruction resulting from sulfur segregation on the Cu(111) surface, with the aim of assessing the compatibility of the experimental results with the two leading models. Remarkably, our analysis unveiled intriguing localization effects within the bulk resonances and distinctive surface bands originating from the copper–sulfur cluster present in both models. Through careful examination of electronic dispersion and the local density of states, we successfully distinguished between the models and determined which one better aligned with our experimental data.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Barcelos2023,

title = {Phyllosilicates as earth-abundant layered materials for electronics and optoelectronics: Prospects and challenges in their ultrathin limit},

author = {Ingrid D. Barcelos and Raphaela de Oliveira and Gabriel R. Schleder and Matheus J. S. Matos and Raphael Longuinhos and Jenaina Ribeiro-Soares and Ana Paula M. Barboza and Mariana C. Prado and Elisângela S. Pinto and Yara Galvão Gobato and Hélio Chacham and Bernardo R. A. Neves and Alisson R. Cadore},

doi = {10.1063/5.0161736},

issn = {1089-7550},

year  = {2023},

date = {2023-09-07},

volume = {134},

number = {9},

publisher = {AIP Publishing},

abstract = {Phyllosilicate minerals are an emerging class of naturally occurring layered insulators with large bandgap energy that have gained attention from the scientific community. This class of lamellar materials has been recently explored at the ultrathin two-dimensional level due to their specific mechanical, electrical, magnetic, and optoelectronic properties, which are crucial for engineering novel devices (including heterostructures). Due to these properties, phyllosilicate minerals can be considered promising low-cost nanomaterials for future applications. In this Perspective article, we will present relevant features of these materials for their use in potential 2D-based electronic and optoelectronic applications, also discussing some of the major challenges in working with them.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcc.3c00490,

title = {Water Diffusion in Carbon Nanotubes for Rigid and Flexible Models},

author = {Bruno H. S. Mendonça and Elizane E. Moraes and Ronaldo J. C. Batista and Alan B. Oliveira and Marcia C. Barbosa and Hélio Chacham},

url = {https://doi.org/10.1021/acs.jpcc.3c00490},

doi = {10.1021/acs.jpcc.3c00490},

year  = {2023},

date = {2023-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {127},

number = {20},

pages = {9769-9778},

abstract = {We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the hydrogen bonds that water forms depends on the structure of the nanotube, directly affecting the diffusion of water. The simulation results reveal that, due to the hydrophobic nature of carbon nanotubes and the degrees of freedom imposed by the water force fields, water molecules tend to avoid the surface of the carbon nanotube. This junction of variables plays a central role in the diffusion of water, mainly in narrow and/or deformed nanotubes, governing the mobility of confined water in a nontrivial way, where the greater the degree of freedom of the water force field, the smaller mobility it will have in confinement as we limit the competition between area and volume and it no longer plays the unique role in changing water diffusivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}