Search Results - "Piotrowski, Maurício J"

Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach by Guedes-Sobrinho, Diego, Caldeira Rêgo, Celso R., Da Silva, Gabriel Reynald, Da Silva, Henrique R., Wenzel, W., Piotrowski, Maurício J., Cavalheiro Dias, Alexandre

“…Black phosphorus serves as an exemplary stacked bidimensional semiconductor, exhibiting anisotropic features in electronic and optical properties that demand…”
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Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters by Batista, Krys E. A, Ocampo-Restrepo, Vivianne K, Soares, Marinalva D, Quiles, Marcos G, Piotrowski, Maurício J, Da Silva, Juarez L. F

“…In this work, we report an ab initio investigation based on density functional theory calculations within van der Waals D3 corrections to investigate the…”
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Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections by Yonezawa, Alex F, Nagurniak, Glaucio R, Orenha, Renato P, Silva, Eder H. da, Parreira, Renato L. T, Piotrowski, Maurício J

“…Small iridium nanoclusters are prominent subnanometric systems for catalysis-related applications, mainly because of a large surface-to-volume ratio,…”
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Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters by Batista, Krys E. A, Soares, Marinalva D, Quiles, Marcos G, Piotrowski, Maurício J, Da Silva, Juarez L. F

“…Our atomistic understanding of the physical–chemical parameters that drives the changes in the relative stability of clusters induced by adsorbed molecules is…”
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Assessment of the van der Waals, Hubbard U parameter and spin‐orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters by Piotrowski, Maurício J., Orenha, Renato P., Parreira, Renato L. T., Guedes‐Sobrinho, Diego

“…The coinage‐metal clusters possess a natural complexity in their theoretical treatment that may be accompanied by inherent shortcomings in the methodological…”
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Ab Initio Insights into the Formation Mechanisms of 55-Atom Pt-Based Core–Shell Nanoalloys by Mendes, Paulo C. D, Justo, Stella G, Mucelini, Johnatan, Soares, Marinalva D, Batista, Krys E. A, Quiles, Marcos G, Piotrowski, Maurício J, Da Silva, Juarez L. F

“…Platinum-based nanoalloys can yield unique properties due to synergistic effects derived from the combination of Pt with one or more transition-metal (TM)…”
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Platinum-Based Nanoalloys PtnTM55―n (TM = Co, Rh, Au): A Density Functional Theory Investigation by PIOTROWSKI, Mauricio J, PIQUINI, Paulo, DA SILVA, Juarez L. F

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Theoretical Investigation of Small Transition-Metal Clusters Supported on the CeO2(111) Surface by Piotrowski, Maurício J, Tereshchuk, Polina, Da Silva, Juarez L. F

“…We have performed a systematic investigation of 4-atom transition-metal (TM) clusters (TM = Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) supported on the unreduced…”
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Adsorption of NO on the Rh13, Pd13, Ir13, and Pt13 Clusters: A Density Functional Theory Investigation by Piotrowski, Maurício J, Piquini, Paulo, Zeng, Zhenhua, Da Silva, Juarez L. F

“…The adsorption of NO on transition-metal (TM) surfaces has been widely studied by experimental and theoretical techniques; however, our atomistic understanding…”
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Theoretical Investigation of the Adsorption Properties of CO, NO, and OH on Monometallic and Bimetallic 13-Atom Clusters: The Example of Cu13, Pt7Cu6, and Pt13 by Chaves, Anderson S, Piotrowski, Maurício J, Guedes-Sobrinho, Diego, Da Silva, Juarez L. F

“…We report a density functional theory investigation of the adsorption properties of CO, NO, and OH on the Cu13, Pt7Cu6, and Pt13 clusters in the cationic,…”
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Structural and electronic properties of TM23 - pAgp (TM = Ni, Pd, and Pt) clusters in the dilute limit (p = 0–4): A density functional theory investigation by Aguilera-Granja, Faustino, Piotrowski, Maurício J., da Silva, Juarez L.F.

“…We studied the structural, energetic, and electronic properties of free-standing binary clusters in the dilute limit, TM 23 −  p Ag p with TM = Ni, Pd, and Pt,…”
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Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters by Piotrowski, Mauricio J., Piquini, Paulo, Da Silva, Juarez L. F., Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, Cx. Postal 369, Sao Carlos 13560-970, SP

“…The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to obtain insights into the mechanisms that determine their…”
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Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems by Piotrowski, Maurício J, Ungureanu, Crina G, Tereshchuk, Polina, Batista, Krys E. A, Chaves, Anderson S, Guedes-Sobrinho, Diego, Da Silva, Juarez L. F

“…An atom-level ab initio understanding of the structural, energetic, and electronic properties of nanoclusters with diameter size from 1 to 2 nm figures as a…”
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Revealing the impact of organic spacers and cavity cations on quasi-2D perovskites via computational simulations by Guedes-Sobrinho, Diego, Neves Silveira, Danilo, de Araujo, Luis O., Favotto Dalmedico, Jônatas, Wenzel, W., Pramudya, Y., Piotrowski, Maurício J., Rêgo, Celso R. C.

“…Two-dimensional hybrid lead iodide perovskites based on methylammonium (MA) cation and butylammonium (BA) organic spacer—such as BA 2 MA n - 1 Pb n I 3 n + 1…”
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How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites by Araujo, Luis Octavio, Rêgo, Celso R. C., Wenzel, W., Silveira, Danilo N., Piotrowski, Maurício J., Sabino, Fernando P., Pramudya, Yohanes, Guedes‐Sobrinho, Diego

“…Because of instability issues presented by metal halide perovskites based on methylammonium (MA), its replacement to Cs has emerged as an alternative to…”
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Unveiling excitons in two-dimensional β-pnictogens by Guassi, Marcos R., Besse, Rafael, Piotrowski, Maurício J., C. Rêgo, Celso R., Guedes-Sobrinho, Diego, da Rosa, Andréia Luisa, Cavalheiro Dias, Alexandre

“…In this paper, we investigate the optical, electronic, vibrational, and excitonic properties of four two-dimensional β -pnictogen materials—nitrogenene,…”
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Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties by Pecinatto, H., Rêgo, Celso R. C., Wenzel, W., Frota, C. A., Perrone, B. M. S., Piotrowski, Maurício J., Guedes-Sobrinho, Diego, Dias, Alexandre C., Mota, Cicero, Gusmão, M. S. S., Frota, H. O.

“…Here, we performed a systematic DFT study assisted by the workflow framework SimStack for the mechanical and thermodynamic properties of the clay mineral…”
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Tuning Electronic and Structural Properties of Lead-Free Metal Halide Perovskites: A Comparative Study of 2D Ruddlesden-Popper and 3D Compositions by Dalmedico, J F, Silveira, D N, O de Araujo, L, Wenzel, W, Rêgo, C R C, Dias, A C, Guedes-Sobrinho, D, Piotrowski, Maurício J

“…In recent decades, two-dimensional (2D) perovskites have emerged as promising semiconductors for next-generation photovoltaics, showing notable advancements in…”
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Molecular adsorption on coinage metal subnanoclusters: A DFT+D3 investigation by Felix, João P. C. S., Batista, Krys E. A., Morais, Wesley O., Nagurniak, Glaucio R., Orenha, Renato P., Rêgo, Celso R. C., Guedes‐Sobrinho, Diego, Parreira, Renato L. T., Ferrer, Mateus M., Piotrowski, Maurício J.

“…Gold and silver subnanoclusters with few atoms are prominent candidates for catalysis‐related applications, primarily because of the large fraction of…”
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Structural formation of binary PtCu clusters: A density functional theory investigation by Chaves, Anderson S., Rondina, Gustavo G., Piotrowski, Maurício J., Da Silva, Juarez L.F.

“…[Display omitted] •We report an investigation of binary PtCu clusters up to 14-atom clusters.•The formation of binary PtCu alloys is favoured for all…”
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