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Functionalization of semiconductor nanotubes via interfaces and gas adsorption: a computational approach

Grant number: 16/25500-4
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): May 01, 2017
Effective date (End): April 30, 2021
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal researcher:Julio Ricardo Sambrano
Grantee:Naiara Letícia Marana
Home 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
Associated scholarship(s):19/12430-6 - Computational study of properties of pure and functionalized multiwalled nanotubes, BE.EP.PD


The computational simulation through methods of electronic structure can help toconfirm or predict information obtained from experiments. It has also contributed to theimprovement in applications in various fields of science in special in Materials Technology.With the help of computational simulation, many studies aim the development andimprovement of nanomaterials in the most diverse ways, besides the increasing number ofapplications and properties until then unknown at macroscopic level.In particular, nanotubes of semiconductor materials have presented variousapplications which covers since biomedicine in its development of nano drug carriers untilelectronic devices such as solar cells, gas sensors, photo catalysis, among others.However, despite the progress of research on nanotubes, there are few theoreticalwork aiming the study of properties and characterization of those one-dimensionalnanostructures. In this context, this project aims a detailed study of semiconductor materialsnanotubes that will function through interfaces with other systems with the same crystallinestructure, such as ZnO/GaN and GaN/InN, gas adsorption and organic molecules (NH3,NH2, NO2, O2, CO and CO2) to be studied through the structural, electronic, mechanical,vibrational analysis and electronic density. (AU)

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Scientific publications (15)
(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)
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, 16/25500-4, 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, 16/25500-4, 13/07296-2)
DE LIMA, BRUNO SANCHES; MARTINEZ-ALANIS, PAULINA R.; GUELL, FRANK; DOS SANTOS SILVA, WEVERTON ALISON; BERNARDI, MARIA I. B.; MARANA, NAIARA L.; LONGO, ELSON; SAMBRANO, JULIO R.; MASTELARO, VALMOR R.. Experimental and Theoretical Insights into the Structural Disorder and Gas Sensing Properties of ZnO. ACS APPLIED ELECTRONIC MATERIALS, v. 3, n. 3, p. 1447-1457, . (13/07296-2, 19/12430-6, 16/25500-4, 18/07517-2, 19/22899-1, 19/08928-9)
ROCHA, LEANDRO S. R.; SCHIPANI, FEDERICO; ALDAO, CELSO M.; CABRAL, LUIS; SIMOES, ALEXANDRE Z.; MACCHI, CARLOS; MARQUES, GILMAR E.; PONCE, MIGUEL A.; LONGO, ELSON. Experimental and ab Initio Studies of Deep-Bulk Traps in Doped Rare-Earth Oxide Thick Films. Journal of Physical Chemistry C, v. 124, n. 1, p. 997-1007, . (18/20729-9, 13/07296-2, 14/19142-2, 18/20590-0, 16/25500-4, 17/19143-7)
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)
MARANA, NAIARA LETICIA; NOEL, YVES; SAMBRANO, JULIO RICARDO; RIBALDONE, CHIARA; CASASSA, SILVIA. Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes. Journal of Physical Chemistry A, v. 125, n. 18, p. 4003-4012, . (19/08928-9, 19/12430-6, 13/07296-2, 16/25500-4)
ROCHA, LEANDRO SILVA ROSA; CIOLA AMORESI, RAFAEL APARECIDO; DUARTE, THIAGO MARINHO; MARANA, NAIARA LETICIA; SAMBRANO, JULIO RICARDO; ALDAO, CELSO MANUEL; SIMOES, ALEXANDRE ZIRPOLI; PONCE, MIGUEL ADOLFO; LONGO, ELSON. Experimental and theoretical interpretation of the order/disorder clusters in CeO2:La. Applied Surface Science, v. 510, . (17/19143-7, 13/07296-2, 18/20590-0, 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)
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, 16/25500-4, 13/07296-2)
IANI, ISABELA M.; TEODORO, VINICIUS; MARANA, NAIARA L.; COLETO JR, UBIRAJARA; SAMBRANO, JULIO R.; SIMOES, ALEXANDRE Z.; TEODORO, MARCIO D.; LONGO, ELSON; PERAZOLLI, LEINIG A.; AMORESI, RAFAEL A. C.; et al. Cation-exchange mediated synthesis of hydrogen and sodium titanates heterojunction: Theoretical and experimental insights toward photocatalyic mechanism. Applied Surface Science, v. 538, . (13/07296-2, 19/12430-6, 19/12114-7, 17/19143-7, 17/24405-0, 19/08928-9, 16/25500-4, 18/01914-0)
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, . (16/07476-9, 13/07296-2, 16/25500-4)
MARANA, NAIARA L.; PINHAL, GIOVANNE B.; CASASSA, SILVIA; SAMBRANO, JULIO R.. AlGaN double-walled nanotubes as ammonia gas sensor. Journal of Solid State Chemistry, v. 292, . (16/25500-4, 19/08928-9, 19/12430-6)
AROUSSI, H. C.; MARANA, N. L.; HAMDACHE, F.; HOUARIA, R.; BAHLOULI, S.; CASASSA, S.. Effect of in content on thermoelectric performance of InxGa1-xN alloys: Hybrid density functional theory study based on realistic models. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, v. 154, . (19/12430-6, 16/25500-4)
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, . (19/08928-9, 13/07296-2, 16/25500-4)
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, . (16/07476-9, 16/25500-4, 13/07296-2)

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