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Computational study of properties of pure and functionalized multiwalled nanotubes

Grant number: 19/12430-6
Support type:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): November 01, 2019
Effective date (End): October 31, 2020
Field of knowledge:Engineering - Materials and Metallurgical Engineering
Principal Investigator:Julio Ricardo Sambrano
Grantee:Naiara Letícia Marana
Supervisor abroad: Silvia Maria Casassa
Home Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
Local de pesquisa : 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.