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Structural and electronic properties of nanostructured materials

Grant number: 17/24607-2
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): March 01, 2018
Effective date (End): December 31, 2018
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Ricardo Paupitz Barbosa dos Santos
Grantee:Gustavo Guarise Pereira
Home Institution: Instituto de Geociências e Ciências Exatas (IGCE). Universidade Estadual Paulista (UNESP). Campus de Rio Claro. Rio Claro , SP, Brazil

Abstract

Here we propose a study regarding low dimensional materials in which mechanical and electronic structure properties will be investigated. One of the main interests is to apply atomistic molecular dynamics methods, both classical and quantum versions, in the study of such systems. Special attention will be focused on the possibility of creation of new nanostructured materials, like nanoribbons and/or porous materials. As classical methodologies we will use reactive potentials, namely Airebo and ReaxFF. On the quantical side, Density Functional Theory will be adopted as the preferred method for the investigations proposed for the student. Part of the time of this project will be used to allow the student to become familiarized with DFT formalism and with basic quantum simulation techniques. For this end, the student will be introduced to the Tight Binding DFT approximation, known as DFTB. This technique will be used for electronic structure calculations of systems of interest for the project. (AU)