COMPUTATIONAL STUDY OF MOLECULES WITH ELECTROACTIVE PROPERTIES

• Grant number: 23/13738-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: December 01, 2023
• End date: November 30, 2024
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Filipe Camargo Dalmatti Alves Lima
• Grantee: José Gabriel Aulisio de Oliveira
• Host Institution: Instituto Federal de Educação, Ciência e Tecnologia de São Paulo (IFSP). Campus Matão. Matão , SP, Brazil

Abstract

This project primarily aims to explore the electronic and structural properties of ²-cyclodextrin and its interaction with Ferrocene, with potential applications in nanotechnological devices. The initial focus will be on comprehending the fundamental principles of electronic structure calculations. The approach employed to investigate this system involves the application of computational codes based on the density functional theory (DFT). The objective is to analyze the electronic properties, such as chemical reactivity, density of states, ionization potential, and electronic affinity of this system. The expected outcomes of this project are novel and have the potential to significantly contribute to advancements in electronic signal detection devices. The study seeks to deepen our understanding of the properties of these molecules, paving the way for the development of new devices and applications in the field of nanotechnology and bioelectrochemistry.