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Porous nanotubes of carbon and inorganic semiconductors: a computational study

Grant number: 16/07476-9
Support type:Regular Research Grants
Duration: August 01, 2016 - July 31, 2018
Field of knowledge:Engineering - Materials and Metallurgical Engineering
Principal Investigator:Julio Ricardo Sambrano
Grantee:Julio Ricardo Sambrano
Home Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil

Abstract

The interest in carbon-like systems had increased considerably due to their possible applications in electronics. The graphene and their tube-like shape, was first observed in 1991 by Iijima. The synthesis of graphene-like materials increased since the first inorganic similar structures were synthesized such as silicone, germanene, and the hexagonal boron nitride. Was recently synthesized porous graphene (PG ) and based on this observation was theoretically proposed a new intermediate structure, denominated as biphenylene carbon (BPC), which is a semiconductor and is a great alternative to graphene. In this regard, our project aims to develop theoretical models by applying the Density Functional Theory to analyze the structural, electronic and optical properties of porous nanotubes generated from both PG and BPC carbon membranes and also to ZnO, ZnS, GaN and BN, and compare the results obtained with the known carbon nanotubes and ZnO, ZnS, GaN, and BN. (AU)

Articles published in other media outlets (4 total):
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Estudo aprimora simulação computacional de sólidos cristalinos 
Estudo aprimora simulação computacional de sólidos cristalinos 
Estudo aprimora simulação computacional de sólidos cristalinos 
Estudo aprimora simulação computacional de sólidos cristalinos 

Scientific publications (22)
(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)
AZEVEDO, D. H. M.; FABRIS, G. S. L.; SAMBRANO, J. R.; CORDEIRO, J. M. M. Surface and electronic properties of rutile TiO2 thin films coated with PbO2. COMPUTATIONAL MATERIALS SCIENCE, v. 171, JAN 2020. Web of Science Citations: 0.
FERRER, MATEUS M.; FABRIS, GUILHERME S. L.; DE FARIA, V, BRUNO; MARTINS, JOAO B. L.; MOREIRA, MARIO L.; SAMBRANO, JULIO R. Quantitative evaluation of the surface stability and morphological changes of Cu2O particles. HELIYON, v. 5, n. 10 OCT 2019. Web of Science Citations: 0.
PINHAL, GIOVANNE B.; MARANA, NAIARA L.; FABRIS, GUILHERME S. L.; SAMBRANO, JULIO R. Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP. THEORETICAL CHEMISTRY ACCOUNTS, v. 138, n. 2 JAN 28 2019. Web of Science Citations: 0.
RODRIGUES, J. E.; FERRER, M. M.; CUNHA, T. R.; COSTA, R. C.; SAMBRANO, J. R.; RODRIGUES, A. D.; PIZANI, P. S. First-principles calculations and Raman scattering evidence for local symmetry lowering in rhombohedral ilmenite: temperature- and pressure-dependent studies. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 30, n. 48 DEC 5 2018. Web of Science Citations: 3.
ASSIS, MARCELO; MACEDO, NADIA G.; MACHADO, THALES R.; FERRER, MATEUS M.; GOUVEIA, AMANDA F.; CORDONCILLO, ELOISA; TORRES-MENDIETA, RAFAEL; BELTRAN-MIR, HECTOR; MINGUEZ-VEGA, GLADYS; LEITE, EDSON R.; SAMBRANO, JULIO R.; ANDRES, JUAN; LONGO, ELSON. Laser/Electron Irradiation on Indium Phosphide (InP) Semiconductor: Promising Pathways to In Situ Formation of Indium Nanoparticles. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, v. 35, n. 11 NOV 2018. Web of Science Citations: 3.
FABRIS, GUILHERME S. L.; MARANA, NAIARA L.; LONGO, ELSON; SAMBRANO, JULIO R. Piezoelectric Response of Porous Nanotubes Derived from Hexagonal Boron Nitride under Strain Influence. ACS OMEGA, v. 3, n. 10, p. 13413-13421, OCT 2018. Web of Science Citations: 1.
MARANA, N. L.; CASASSA, S.; LONGO, E.; SAMBRANO, J. R. Computational simulations of ZnO@GaN and GaN@ZnO core@shell nanotubes. Journal of Solid State Chemistry, v. 266, p. 217-225, OCT 2018. Web of Science Citations: 1.
FERRER, MATEUS M.; RODRIGUES, JOAO ELIAS F. S.; ALMEIDA, MARCIO A. P.; MOURA, FRANCISCO; LONGO, ELSON; PIZANI, PAULO S.; SAMBRANO, JULIO R. Theoretical methods for calculations of optical phonons in BiOBr: Analysis and correction of propagated errors. Journal of Raman Spectroscopy, v. 49, n. 8, p. 1356-1363, AUG 2018. Web of Science Citations: 0.
FABRIS, G. S. L.; MARANA, N. L.; LONGO, E.; SAMBRANO, J. R. Theoretical study of porous surfaces derived from graphene and boron nitride. Journal of Solid State Chemistry, v. 258, p. 247-255, FEB 2018. Web of Science Citations: 4.
FABRIS, G. S. L.; MARANA, N. L.; LONGO, E.; SAMBRANO, J. R. Porous silicene and silicon graphenylene-like surfaces: a DFT study. THEORETICAL CHEMISTRY ACCOUNTS, v. 137, n. 1 JAN 5 2018. Web of Science Citations: 2.
JOÃO MANUEL MARQUES CORDEIRO; DOUGLAS HENRIQUE MARCELINO DE AZEVEDO; TATIANA CONCEIÇÃO MACHADO BARRETTO; JULIO RICARDO SAMBRANO. Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, v. 21, n. 1, p. -, 2018.
MARQUES CORDEIRO, JOAO MANUEL; MARCELINO DE AZEVEDO, DOUGLAS HENRIQUE; MACHADO BARRETTO, TATIANA CONCEICAO; SAMBRANO, JULIO RICARDO. Conducting Behavior of Crystalline alpha-pbo(2) as Revealed by DFT Calculations. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, v. 21, n. 1 2018. Web of Science Citations: 1.
OLIVEIRA, L. H.; RAMIREZ, M. A.; PONCE, M. A.; RAMAJO, L. A.; ALBUQUERQUE, A. R.; SAMBRANO, J. R.; LONGO, E.; CASTRO, M. S.; LA PORTA, F. A. Optical and gas-sensing properties, and electronic structure of the mixed-phase CaCu3Ti4O12/CaTiO3 composites. Materials Research Bulletin, v. 93, p. 47-55, SEP 2017. Web of Science Citations: 9.
PEREIRA, PAULA F. S.; SANTOS, CLAYANE C.; GOUVEIA, AMANDA F.; FERRER, MATEUS M.; PINATTI, IVO M.; BOTELHO, GLEICE; SAMBRANO, JULIO R.; ROSA, IEDA L. V.; ANDRES, JUAN; LONGO, ELSON. alpha-Ag2-2xZnxWO4 (0 <= x <= 0.25) Solid Solutions: Structure, Morphology, and Optical Properties. Inorganic Chemistry, v. 56, n. 13, p. 7360-7372, JUL 3 2017. Web of Science Citations: 9.
BARBOSA, MATHEUS DE AQUINO; LOPES FABRIS, GUILHERME DA SILVA; FERRER, MATEUS MENEGHETTI; MARCELINO DE AZEVEDO, DOUGLAS HENRIQUE; SAMBRANO, JULIO RICARDO. Computational Simulations of Morphological Transformations by Surface Structures: The Case of Rutile TiO2 phase. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, v. 20, n. 4, p. 920-925, JUL-AUG 2017. Web of Science Citations: 6.
MARANA, NAIARA L.; CASASSA, SILVIA M.; SAMBRANO, JULIO R. Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study. Journal of Physical Chemistry C, v. 121, n. 14, p. 8109-8119, APR 13 2017. Web of Science Citations: 5.
MARANA, NAIARA LETICIA; CASASSA, SILVIA MARIA; SAMBRANO, JULIO RICARDO. Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations. Chemical Physics, v. 485, p. 98-107, MAR 1 2017. Web of Science Citations: 7.
AMADOR, DAVI H. T.; SAMBRANO, JULIO R.; GARGANO, RICARDO; DE MACEDO, LUIZ GUILHERME M. Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles. Journal of Molecular Modeling, v. 23, n. 3 MAR 2017. Web of Science Citations: 4.
Computational Simulations of Morphological Transformations by Surface Structures: The Case of Rutile TiO2 phase. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, n. ahead, p. -, 2017.
Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, n. ahead, p. -, 2017.
MATHEUS DE AQUINO BARBOSA; GUILHERME DA SILVA LOPES FABRIS; MATEUS MENEGHETTI FERRER; DOUGLAS HENRIQUE MARCELINO DE AZEVEDO; JULIO RICARDO SAMBRANO. Computational Simulations of Morphological Transformations by Surface Structures: The Case of Rutile TiO2 phase. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, v. 20, n. 4, p. -, Ago. 2017.
AMADOR, DAVI H. T.; DE OLIVEIRA, HEIBBE C. B.; SAMBRANO, JULIO R.; GARGANO, RICARDO; DE MACEDO, LUIZ GUILHERME M. 4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra. Chemical Physics Letters, v. 662, p. 169-175, OCT 1 2016. Web of Science Citations: 2.

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