Computational study of properties of pure and functionalized multiwalled nanotubes

• Grant number: 19/12430-6
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Start date: November 01, 2019
• End date: October 31, 2020
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: Naiara Letícia Marana
• Supervisor: Silvia Maria Casassa
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
• Institution abroad: Università degli Studi di Torino (UNITO), Italy
• Associated to the scholarship: 16/25500-4 - Functionalization of semiconductor nanotubes via interfaces and gas adsorption: a computational approach, BP.PD

Abstract

In the last decades, nanotechnologies have been gaining attention thanks to the increase of new and diversified applications of nanomaterials. Due to their nanometric size, their properties can be altered and this opens new possibilities for challenging applications. In special, nanotubes have proven to be a very promising material to be used in various electronic devices, as photo-catalysts, chemical sensors, solar cells, UV light emitting diodes, laser diodes, and others. Besides that, the functionalization of nanotubes can increase and/or change some properties, which can turn the nanotubes prone to new uses. In spite of the experimental studies carried out, the need for further theoretical study still remains, in particular, as regard the simulations of multiwalled and functionalized nanotubes by means of first principle approaches. Currently, few studies are being aimed at the simulation of multiwalled nanotubes due to the difficulty to generate the inorganic nanotube models. Besides that, most theoretical models obtained from multiwalled nanotubes showed distorted bonds distances and angles of external walls, which create a great strain on these walls, and can lead to mistaken interpretations of their properties. In this sense, the aim of this project is a detailed ab initio theoretical study of multiwalled nanotubes designed in order to obtain non-artificially constrained structure as close as possible to the synthesized ones. Moreover, nanotubes will be functionalized, aiming at investigating the improvement of the nanotubes properties and/or to analyze some specific applications. At the end of this study, papers shall be written in order to scientifically to contribute to the general progress of knowledge on this class of materials.

Scientific publications

(8)

(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)

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, MAR 23 2021. (13/07296-2, 19/12430-6, 16/25500-4, 18/07517-2, 19/22899-1, 19/08928-9)

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. (19/08928-9, 13/07296-2, 19/12430-6)

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, MAY 13 2021. (19/08928-9, 19/12430-6, 13/07296-2, 16/25500-4)

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, FEB 1 2021. (13/07296-2, 19/12430-6, 19/12114-7, 17/19143-7, 17/24405-0, 19/08928-9, 16/25500-4, 18/01914-0)

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, DEC 2020. (16/25500-4, 19/08928-9, 19/12430-6)

MARANA, NAIARA L.; SAMBRANO, JULIO R.; CASASSA, SILVIA. Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials. NANOMATERIALS, v. 12, n. 23, p. 13-pg., 2022-12-01. (19/12430-6, 13/07296-2, 16/25500-4, 22/03959-6)

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, JUL 2021. (19/12430-6, 16/25500-4)

MARANA, NAIARA L.; CASASSA, SILVIA; SAMBRANO, JULIO R.. Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes. MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, v. 281, p. 7-pg., 2022-04-28. (19/08928-9, 19/12430-6, 16/25500-4)