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Structural and vibrational properties of nanostructured materials

Grant number: 19/16000-6
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): August 01, 2020
Effective date (End): July 31, 2021
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Ricardo Paupitz Barbosa dos Santos
Grantee:Reinaldo Vieira Dantas Filho
Home Institution: Instituto de Geociências e Ciências Exatas (IGCE). Universidade Estadual Paulista (UNESP). Campus de Rio Claro. Rio Claro , SP, Brazil

Abstract

The proposition is to carry a study about nanostructured materials that are interesting for the present Materials Science. The student will learn about methods for the calculation of vibrational and mechanical properties. One of the interests is to apply classical and quantum mechanical methods to the study of the systems of interest. Particularly, we intend to carry calculations of the vibration modes of precursor molecules for the materials as well as phonon calculations for several low dimensional materials. As classical methodologies, we will use reactive potentials such as, for instance, Airebo and ReaxFF. As quantum methodologies, an approximation based on DFT, known as Density Functional based Tight Binding (DFTB) will be used. Part of the time for the development of the project will be used by the student to learn about the theoretical basis and simulation techniques in the context of such approximation. Special emphasis will be put on theoretical techniques for the calculation of vibrational frequencies due to a collaboration regarding the description of new materials which we maintain with an experimental group that uses spectroscopic methods extensively, such as Raman spectroscopy, for instance. (AU)