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Modeling and simulations of porous inorganic nanotubes functionalization

Grant number: 19/08928-9
Support type:Regular Research Grants
Duration: July 01, 2019 - June 30, 2021
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
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 modeling and computational simulation applied to materials science and technology and executed from electronic structure methods have assumed an important role not only in the aid of information and interpretations obtained from experimental research, but also on the possibility of rationally predicting the properties of materials, which has contributed to guide possible paths for applications in several areas of science.In this context, systems similar to those of carbon nanotubes is of particular interest, which has been the subject of research with a growing interest in the search for the most varied applications, which range from electronics to biomaterials.Due to the search for materials with similar morphology to graphene and carbon nanotubes, similar inorganic structures to graphene were synthesized, such as silicene, germanene, stanine, and hexagonal boron nitride. In particular, porous graphene (PG) has been synthesized and based on this observation, a new structure, called grafenylene (GP), which is a semiconductor, considered as an alternative to graphene. In this sense, based on these observations, the present project aims to develop theoretical models applying the Functional Density Theory to periodic models to analyze the structural properties and optical properties of nanotubes generated from surfaces similar to PG and GP for the ZnO, ZnS, GaN e TiO2, and compare the results obtained with their respective pore-free nanotubes, functionalizing them through interfaces with other systems of the same crystalline structure, such as, ZnO/GaN e, ZnO/ZnS and also by rare earth doping and adsorption of gases, such as NH3, NH2, CO e CO2. In the end, it is expected to determine a methodology for the functionalization and also to point out new properties or even those that can be intensified, thus being able to direct experimentalists and new applications. (AU)

Scientific publications (10)
(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)
PENHA, M. D.; GOUVEIA, A. F.; TEIXEIRA, M. M.; DE OLIVEIRA, R. C.; ASSIS, M.; SAMBRANO, J. R.; YOKAICHYA, F.; SANTOS, C. C.; GONCALVES, R. F.; LI, M. SIU; SAN-MIGUEL, M. A.; ANDRES, J.; LONGO, E. Structure, optical properties, and photocatalytic activity of alpha-Ag2W0.75Mo0.25O4. Materials Research Bulletin, v. 132, DEC 2020. Web of Science Citations: 0.
FABRIS, GUILHERME S. L.; PASKOCIMAS, CARLOS A.; SAMBRANO, JULIO R.; PAUPITZ, RICARDO. New 2D nanosheets based on the octa-graphene. Journal of Solid State Chemistry, v. 290, OCT 2020. Web of Science Citations: 0.
FABRIS, GUILHERME S. L.; MARANA, NAIARA L.; LARANJEIRA, JOSE A. S.; LONGO, ELSON; SAMBRANO, JULIO R. New two-dimensional zinc oxide nanosheets: Properties, stability, and interconversion. Materials Letters, v. 275, SEP 15 2020. Web of Science Citations: 0.
SOUZA, JULIANA KELLY D.; DUARTE, THIAGO M.; GARCIA DOS SANTOS, IEDA MARIA; SAMBRANO, JULIO RICARDO; MAIA, ARY DA SILVA; ALBUQUERQUE, ANDERSON DOS REIS. Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties. Physical Chemistry Chemical Physics, v. 22, n. 29, p. 16562-16570, AUG 7 2020. Web of Science Citations: 0.
DE OLIVEIRA, REGIANE CRISTINA; CABRAL, LUIS; CABRAL, ANA CRISTINA; ALMEIDA, PRISCILA BARROS; TIBALDI, NICOLAS; SAMBRANO, JULIO RICARDO; SIMOES, ALEXANDRE ZIRPOLI; MACCHI, CARLOS EUGENIO; MOURA, FRANCISCO; MARQUES, GILMAR EUGENIO; PONCE, MIGUEL ADOLFO; LONGO, ELSON. Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations. Materials Chemistry and Physics, v. 249, JUL 15 2020. Web of Science Citations: 0.
LARANJEIRA, J. A. S.; FABRIS, G. S. L.; FERRER, M. M.; ALBUQUERQUE, A. R.; SAMBRANO, J. R. Morphological Transformation Network of Nanoparticles via DFT Simulations. Crystal Growth & Design, v. 20, n. 7, p. 4600-4611, JUL 1 2020. Web of Science Citations: 0.
FERRER, MATEUS M.; SAMBRANO, JULIO R.; HERNANDES, ANTONIO C.; RODRIGUES, JOAO E. F. S. Optical phonon modes in 1:2 ordered trigonal Ba3MgNb2O9 perovskite: Synergy of both classical and quantum methods. Journal of Raman Spectroscopy, v. 51, n. 7 MAY 2020. Web of Science Citations: 0.
MARANA, NAIARA L.; PINHAL, GIOVANNE B.; LARANJEIRA, JOSE A. S.; BUZOLIN, PRESCILA G. C.; LONGO, ELSON; SAMBRANO, JULIO R. Strain-induced novel properties of alloy nitride nanotubes. COMPUTATIONAL MATERIALS SCIENCE, v. 177, MAY 2020. Web of Science Citations: 0.
RODRIGUES, JOAO E. F. S.; FERRER, MATEUS M.; MOREIRA, MARIO L.; SAMBRANO, JULIO R.; COSTA, RENILTON C.; RODRIGUES, ARIANO D.; PIZANI, PAULO S.; HUTTEL, Y.; ALONSO, JOSE A.; PECHARROMAN, CARLOS. Unveiling the infrared complex dielectric function of ilmenite CdTiO3. Journal of Alloys and Compounds, v. 813, JAN 15 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.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.