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Porous nanotubes of carbon and inorganic semiconductors: a computational study

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)

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Scientific publications (24)
(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)
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, . (16/07476-9, 13/19289-0)
AMORESI, RAFAEL A. C.; OLIVEIRA, REGIANE C.; MARANA, NAIARA L.; DE ALMEIDA, PRISCILA B.; PRATA, PALOMA S.; ZAGHETE, MARIA A.; LONGO, ELSON; SAMBRANO, JULIO R.; SIMOES, ALEXANDRE Z.. CeO2 Nanoparticle Morphologies and Their Corresponding Crystalline Planes for the Photocatalytic Degradation of Organic Pollutants. ACS APPLIED NANO MATERIALS, v. 2, n. 10, p. 6513-6526, . (19/09296-6, 16/07476-9, 17/19143-7, 13/07296-2, 16/25500-4)
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, . (19/08928-9, 16/07476-9, 13/07296-2)
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, . (16/07476-9, 13/07296-2, 16/25500-4)
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, . (13/07296-2, 13/07793-6, 16/07476-9)
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.; et al. 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, . (16/07476-9, 13/26671-9, 13/07296-2)
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, . (16/07476-9, 13/07296-2, 16/25500-4)
DE OLIVEIRA, REGIANE CRISTINA; CIOLA AMORESI, RAFAEL APARECIDO; MARANA, NAIARA LETICIA; ZAGHETE, MARIA APARECIDA; PONCE, MIGUEL; CHIQUITO, ADENILSON JOSE; SAMBRANO, JULIO RICARDO; LONGO, ELSON; SIMOES, ALEXANDRE ZIRPOLI. Influence of Synthesis Time on the Morphology and Properties of CeO2 Nanoparticles: An Experimental-Theoretical Study. Crystal Growth & Design, v. 20, n. 8, p. 5031-5042, . (08/57872-1, 17/19143-7, 13/07296-2, 16/07476-9, 16/25500-4)
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. 6-pg., . (16/07476-9, 13/07296-2, 13/19289-0)
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, . (16/07476-9, 13/07296-2, 13/19289-0)
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, . (16/07476-9, 13/07296-2)
GOMES, EDUARDO O.; FABRIS, GUILHERME S. L.; FERRER, MATEUS M.; MOTTA, V, FABIANA; BOMIO, MAURICIO R. D.; ANDRES, JUAN; LONGO, ELSON; SAMBRANO, JULIO R.. Computational procedure to an accurate DFT simulation to solid state systems. COMPUTATIONAL MATERIALS SCIENCE, v. 170, . (16/07476-9, 13/07296-2)
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, . (16/07476-9, 13/19289-0, 13/07793-6)
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, . (13/07296-2, 16/07954-8, 16/07476-9, 13/19713-7)
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, . (13/07296-2, 16/07954-8, 16/07476-9, 13/19713-7)
. Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations. MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS, n. ahead, p. -, . (13/07296-2, 16/07476-9)
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, . (16/07476-9, 13/07296-2)
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, . (16/07476-9, 13/07296-2, 16/25500-4)
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, . (12/14004-5, 13/23995-8, 16/07476-9, 14/14171-4, 13/26671-9, 13/07296-2)
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, . (16/07476-9, 13/07296-2)
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, . (16/07476-9, 13/07296-2, 16/25500-4)
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, . (16/07476-9, 13/07296-2)
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, . (16/07476-9, 13/07296-2, 16/25500-4)
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, . (13/07296-2, 16/07954-8, 16/07476-9, 13/19713-7)

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