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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, 2020
Field of knowledge:Engineering - Materials and Metallurgical Engineering
Principal Investigator: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


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)

Scientific publications (5)
(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)
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.
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: 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: 1.

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