Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles

• Grant number: 20/01144-0
• Support Opportunities: Scholarships in Brazil - Master
• Start date: January 01, 2021
• End date: December 31, 2022
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: José Artigas dos Santos Laranjeira
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
• Associated research grant: 13/07296-2 - CDMF - Center for the Development of Functional Materials, AP.CEPID

Abstract

Knowledge about nanoparticle morphology control mechanisms includes the characteristics of different surfaces of a given crystalline system, which have different electronic and structural properties and, therefore, are responsible for determining their possible applications. In this sense, the purpose of this project is the computational modeling and simulation via density functional theory (DFT) applied to periodic models in order to develop a systematic study of the electronic and structural properties of bulk and surfaces, including the study of morphological transformations of the compounds ABO4 (A = Ba, Ca, Cd and Sr and Pb and M = Mo and W). Wulff's theorem applied to solids construction and the calculation of the relative stability of surfaces will be applied to construct morphological maps that rationally describe the pathways of morphological transformations using a mathematical approach using matrices and graphs. Successful modeling of nanoparticles depends on an accurate simulation of each of its faces, so knowing which arrangement of the outermost atoms corresponds to the lowest energy geometry is a crucial factor in successfully determining and providing accurate information to respect its structural and electronic properties. This research can help experimentalists to understand and direct the control of nanocrystal shape synthesis through knowledge of its properties and can provide a very useful indication of unknown properties and possible applications for these materials. The proposed methodology could be applied to any solid-state systems. (AU)

Scientific publications

(36)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

LARANJEIRA, JOSE A. S.; LIMA, KLEUTON A.; MARTINS, NICOLAS F.; RIBEIRO JUNIOR, LUIZ A.; GALVAO, DOUGLAS S.; SAMBRANO, JULIO R.. A Novel Graphyne-Like Carbon Allotrope: 2D Dewar-Anthracyne. Journal of Inorganic and Organometallic Polymers and Materials, v. N/A, p. 13-pg., 2025-07-24. (22/14576-0, 13/08293-7, 22/03959-6, 24/05087-1, 22/16509-9, 20/01144-0)

LARANJEIRA, JOSE A. S.; LIMA, K. A. L.; MARTINS, NICOLAS F.; MARCELO JUNIOR, L. P.; RIBEIRO JUNIOR, L. A.; SAMBRANO, JULIO R.. From 2D to 1D in β-naphthyne: A porous carbon allotrope merging graphyne and naphthylene. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 173, p. 9-pg., 2025-09-01. (20/01144-0, 24/05087-1, 22/14576-0, 22/03959-6, 22/16509-9)

AZEVEDO, SERGIO A.; LARANJEIRA, JOSE A. S.; SILVA, JERONIMO F.; LONGO, ELSON; SAMBRANO, JULIO R.. Ag-doped SrTiO₃: Enhanced water splitting for hydrogen production. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v. 79, p. 9-pg., 2024-07-05. (20/01144-0, 22/03959-6, 22/00349-2, 22/16509-9)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; AZEVEDO, SERGIO A.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Unveiling the Superiority of naphthylene over biphenylene in silicon carbide 2D Architectures. COMPUTATIONAL MATERIALS SCIENCE, v. 251, p. 8-pg., 2025-03-01. (24/05087-1, 22/16509-9, 22/03959-6, 20/01144-0)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; LIMA, KLEUTON A. L.; RIBEIRO JUNIOR, LUIZ A.; PEREIRA JUNIOR, MARCELO L.; SAMBRANO, JULIO R.; CHEN, XIHAO. Sodium-decorated PHE-graphene as a high-capacity hydrogen storage material: A first-principles investigation. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v. 178, p. 10-pg., 2025-10-13. (22/16509-9, 20/01144-0, 24/05087-1, 22/03959-6)

LIMA, KLEUTON A. L.; LARANJEIRAS, JOSE A. S.; SILVA, ALYSSON M. A.; APARICIO-HUACARPUMA, BILL D.; VASCONCELOS, FABRICIO M.; SAMBRANO, JULIO R.; GALVAO, DOUGLAS S.; RIBEIRO JUNIOR, LUIZ A.. α-, β-, and γ-TODD-G: Novel 2D planar carbon allotropes. COMPUTATIONAL CONDENSED MATTER, v. 45, p. 7-pg., 2025-12-01. (13/08293-7, 20/01144-0, 22/03959-6, 22/16509-9, 24/05087-1, 22/14576-0)

ALVES, RODRIGO A. F.; RODRIGUES, HUGO X.; LARANJEIRA, JOSE A. S.; MENDONCA, FABIO L. L.; SILVA, ALYSSON M. A.; SAMBRANO, JULIO R.; RIBEIRO JR, LUIZ A.. PolyRingene: A novel 2D carbon allotrope explored via first-principles and machine learning interatomic potentials. FLATCHEM, v. 54, p. 10-pg., 2025-11-01. (24/19996-3, 20/01144-0, 22/03959-6, 22/16509-9, 24/05087-1, 22/14576-0)

LARANJEIRA, JOSE A. S.; LIMA, K. A. L.; MARTINS, NICOLAS F.; CABRAL, LUIS A.; RIBEIRO JUNIOR, L. A.; SAMBRANO, JULIO R.. Propylenidene: A novel metallic carbon monolayer with unconventional ring topology. Solid State Communications, v. 405, p. 7-pg., 2025-11-01. (24/19996-3, 20/01144-0, 22/03959-6, 22/16509-9, 24/05087-1, 22/14576-0)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A.; FABRIS, GUILHERME S. L.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Irida-graphene as a high-performance anode for sodium batteries. JOURNAL OF ENERGY STORAGE, v. 104, p. 11-pg., 2024-12-20. (20/01144-0, 22/03959-6, 13/07296-2, 24/05087-1, 22/16509-9, 22/00349-2)

MARTINS, NICOLAS; LARANJEIRA, J. A. S.; DE AZEVEDO, SERGIO; SAMBRANO, JULIO. Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC. ACS APPLIED ELECTRONIC MATERIALS, v. 6, n. 4, p. 9-pg., 2024-03-29. (20/01144-0, 22/03959-6, 13/07296-2, 22/16509-9, 22/00349-2)

LARANJEIRA, JOSE A. S.; SILVA, JERONIMO F.; DENIS, PABLO A.; MAIA, ARY S.; SAMBRANO, JULIO R.. Novel buckled graphenylene-like InN and its strain engineering effects. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1231, p. 9-pg., 2023-12-12. (20/01144-0, 22/03959-6)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.. Novel octa-graphene-like structures based on GaP and GaAs. Journal of Molecular Modeling, v. 29, n. 7, p. 8-pg., 2023-07-01. (22/00349-2, 20/01144-0, 22/03959-6)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS; DENIS, PABLO A.; SAMBRANO, JULIO. High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP₄ Monolayer. ACS PHYSICAL CHEMISTRY AU, v. 5, n. 1, p. 10-pg., 2024-12-04. (22/16509-9, 22/00349-2, 20/01144-0, 22/14576-0, 22/03959-6)

LARANJEIRA, JOSE A. S.; GONZALO, FREDY M.; RIVERA, VICTOR J. R.; CABRAL, LUIS A.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Strain engineering in molybditene: A theoretical insight into the 2D phase of α-MoO₃. NEXT MATERIALS, v. 9, p. 11-pg., 2025-09-09. (20/01144-0, 22/03959-6, 22/16509-9, 24/19996-3)

AZEVEDO, SERGIO A.; LARANJEIRA, JOSE A. S.; URURI, JESUS L. P.; LONGO, ELSON; SAMBRANO, JULIO R.. An accurate computational model to study the Ag-doping effect on SrTiO3. COMPUTATIONAL MATERIALS SCIENCE, v. 214, p. 8-pg., 2022-08-04. (19/08928-9, 20/01144-0, 22/03959-6, 20/10380-9, 13/07296-2)

CHEN, XIHAO; WANG, JIAZHUO; MARTINS, NICOLAS F.; SAMBRANO, JULIO R.; LARANJEIRA, JOSE A. S.. Penta-Octa B₄C₂N₃: A New 2D Material for High-Performance Energy Applications. Langmuir, v. 41, n. 8, p. 11-pg., 2025-02-22. (20/01144-0, 22/14576-0, 22/16509-9, 22/03959-6)

MARTINS, NICOLAS F.; MAIA, ARY S.; LARANJEIRA, JOSE A. S.; FABRIS, GUILHERME S. L.; ALBUQUERQUE, ANDERSON R.; SAMBRANO, JULIO R.. Hydrogen storage on the lithium and sodium-decorated inorganic graphenylene. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v. 51, p. 10-pg., 2023-12-15. (20/01144-0, 22/03959-6, 22/14576-0, 13/07296-2, 22/00349-2)

FLORES, EFRACIO MAMANI; RIVERA, VICTOR JOSE RAMIREZ; GONZALO, FREDY MAMANI; ORDONEZ-MIRANDA, JOSE; SAMBRANO, JULIO R.; MOREIRA, MARIO LUCIO; PIOTROWSKI, MAURICIO JEOMAR. Novel Janus gamma-Pb₂XY monolayers with high thermoelectric performance X = S, Se and Y = Se, Te X ≠ Y. SCIENTIFIC REPORTS, v. 14, n. 1, p. 15-pg., 2024-07-19. (20/01144-0, 19/08928-9, 22/03959-6, 13/07296-2)

LIMA, KLEUTON A. L.; LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; DIAS, ALEXANDRE C.; SAMBRANO, JULIO R.; GALVAO, DOUGLAS S.; RIBEIRO JR, LUIZ A.. Petal-Graphyne: A novel 2D carbon allotrope for high-performance Li and Na ion storage. JOURNAL OF ENERGY STORAGE, v. 130, p. 10-pg., 2025-09-15. (13/08293-7, 20/01144-0, 24/05087-1, 22/16509-9, 22/00349-2, 22/03959-6, 22/14576-0)

LARANJEIRA, JOSE A. S.; ELAGGOUNE, WARDA; MARTINS, NICOLAS F.; CHEN, XIHAO; SAMBRANO, JULIO R.. OLi3-decorated irida-graphene for high-capacity hydrogen storage: A first-principles study. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 207, p. 9-pg., 2025-12-01. (22/16509-9, 22/00349-2, 22/03959-6, 22/14576-0, 20/01144-0)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A. S.; BEZZERGA, DJAMEL; HAIDAR, EL-ABED; SAMBRANO, JULIO R.. DFT insights into the detection of NH3, CO, and SO2 gases by the penta-PtSiTe monolayer. MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, v. 199, p. 7-pg., 2025-11-15. (22/16509-9, 20/01144-0, 22/03959-6, 24/05087-1)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; YE, LINGYU; SAMBRANO, JULIO R.; CHEN, XIHAO. Hydrogen storage engineering in PHE-graphene monolayer via potassium (K) decoration. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v. 123, p. 11-pg., 2025-04-29. (24/05087-1, 20/01144-0, 22/03959-6)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; DENIS, PABLO A.; SAMBRANO, JULIO R.. A novel and promising Penta-Octa-Based silicon carbide semiconductor. FLATCHEM, v. 46, p. 9-pg., 2024-06-08. (20/01144-0, 22/03959-6, 22/14576-0, 22/16509-9, 22/00349-2)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Graphenyldiene: A new sp2-graphene-like nanosheet. CARBON TRENDS, v. 14, p. 9-pg., 2024-01-23. (20/01144-0, 22/03959-6, 22/14576-0, 22/16509-9, 22/00349-2)

LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; ALBUQUERQUE, ANDERSON R.; FERRER, MATEUS M.; SAMBRANO, JULIO R.. Influence of anion hardness in (001) surface of CsPbX3 (X = F, Cl, Br and I) halide perovskites. Journal of Solid State Chemistry, v. 326, p. 9-pg., 2023-10-01. (22/03959-6, 20/01144-0)

LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; DE SOUSA, ALEXSANDRO G.; FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.. Effects of the surface-dependent properties on the morphological modeling of SrMoO4 nanoparticles. Materials Chemistry and Physics, v. 305, p. 10-pg., 2023-06-06. (13/07296-2, 20/01144-0, 19/08928-9)

LARANJEIRA, JOSE A. S.; FABRIS, GUILHERME S. L.; ALBUQUERQUE, ANDERSON R.; FERRER, MATEUS M.; SAMBRANO, JULIO R.. Morphological transformations mapping of CaXO4 (X = Mo or W) and their surface stability. MATERIALS TODAY COMMUNICATIONS, v. 33, p. 10-pg., 2022-08-11. (19/08928-9, 13/07296-2, 20/01144-0, 22/03959-6)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.. Structural, electronic and mechanical properties of a novel graphenylene-like structure based on GeC. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 181, p. 9-pg., 2023-10-01. (20/01144-0, 22/03959-6, 22/14576-0, 13/07296-2, 22/00349-2)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Ag decoration as a strategy to enhance the methanol and ethanol sensing on the biphenylene sheet. SURFACES AND INTERFACES, v. 51, p. 12-pg., 2024-07-17. (20/01144-0, 22/03959-6, 13/07296-2, 22/16509-9, 22/00349-2)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; LIMA, KLEUTON A. L.; APARICIO-HUACARPUMA, BILL. D.; RIBEIRO JR, LUIZ A.; CHEN, XIHAO; GALVAO, DOUGLAS S.; SAMBRANO, JULIO R.. Potassium decoration on graphenyldiene monolayer for advanced reversible hydrogen storage. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1254, p. 10-pg., 2025-12-01. (22/16509-9, 20/01144-0, 22/03959-6)

LIMA, KLEUTON A. L.; LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; SAMBRANO, JULIO R.; DIAS, ALEXANDRE C.; GALVAO, DOUGLAS S.; RIBEIRO JUNIOR, LUIZ A. RIBEIRO. Athos-Graphene: Computational discovery of an art-inspired 2D carbon anode for lithium-ion batteries. JOURNAL OF ENERGY STORAGE, v. 133, p. 9-pg., 2025-10-20. (20/01144-0, 22/03959-6, 22/16509-9, 24/05087-1, 22/14576-0)

MARTINS, NICOLAS F.; LARANJEIRA, JOSE A. S.; LIMAB, KLEUTON A. L.; CABRAL, LUIS A.; RIBEIRO JR, LUIZ A.; SAMBRANO, JULIO R.. HOP-graphene: A high-capacity anode for Li/Na-ion batteries unveiled by first-principles calculations. Applied Surface Science, v. 710, p. 10-pg., 2025-11-30. (20/01144-0, 24/19996-3, 24/05087-1, 22/14576-0, 22/03959-6, 22/16509-9, 13/08293-7)

RIVERA, VICTOR JOSE RAMIREZ; GONZALO, FREDY MAMANI; PIOTROWSKI, MAURICIO JEOMAR; LAURA, GOHNNY ACERO; ARENAS, JORGE SABINO AYALA; FLORES, EFRACIO MAMANI. Understanding phonon transport properties on Janus XSSe (X = Hf, Pb, Pt) monolayers via density functional theory. MATERIALS TODAY COMMUNICATIONS, v. 41, p. 9-pg., 2024-12-01. (20/01144-0, 19/08928-9, 22/03959-6, 13/07296-2)

LARANJEIRA, JOSE A. S.; MARTINS, NICOLAS F.; LOPES LIMA, KLEUTON ANTUNES; CABRAL, LUIS A.; RIBEIRO JUNIOR, LUIZ A.; GALVAO, DOUGLAS S.; SAMBRANO, JULIO R.. TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage. ACS OMEGA, v. 10, n. 32, p. 12-pg., 2025-08-06. (20/01144-0, 24/19996-3, 24/05087-1, 22/03959-6, 22/16509-9, 13/08293-7)

LARANJEIRA, JOSE A. S.; DENIS, PABLO A.; SAMBRANO, JULIO R.. Structural, mechanical, and electronic properties of armchair and zigzag germanene nanotubes. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 158, p. 7-pg., 2024-01-02. (20/01144-0, 22/03959-6)

LARANJEIRA, JOSE A. S.; AZEVEDO, SERGIO A.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R.; FERRER, MATEUS M.. Surface stability and morphological transformations of CsPbI₃. COMPUTATIONAL MATERIALS SCIENCE, v. 239, p. 10-pg., 2024-04-01. (20/01144-0, 22/03959-6, 22/16509-9)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

LARANJEIRA, José Artigas dos Santos. Electronic and structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and B = Mo and W) and modeling of morphological transformations of their nanoparticles. 2023. Master's Dissertation - Universidade Estadual Paulista (Unesp). Faculdade de Ciências. Bauru Bauru.