Desenvolvimento de uma plataforma para automatizar o cálculo dos espectros Raman de estruturas de carbono

Abstract

This work focuses on utilizing computational resources to explore carbon diversity in various materials with distinct properties. The properties of these materials are determined by the diverse spatial arrangements of the carbon atoms, which are made possible by the different proportions of the varying hybridizations exhibited by this element. Raman spectroscopy is a popular technique for determining the structure of these carbon compounds. In this context, computer simulation emerges as a complementary tool to these analyses, allowing the identification of carbon phases in samples produced under the most different conditions. This work aims to provide a step-by-step guide for calculating Raman spectra for samples from the SACADA repository, a database containing carbon allotropes. The focus lies in constructing a flowchart to carry out the calculations using the Quantum Espresso suite. The calculations did not encompass all samples from SACADA due to specific conditions for each sample, and the high computational cost involved. Computational parallelization was implements on a computing cluster. The obtained Raman spectra were stored in a database and made available through a web interface, contributing to the scientific community interested in the characterization of carbon materials. [resumo fornecido pelo autor]