Computational study of ferrocene electronic properties

• Grant number: 17/23406-3
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2018
• End date: November 30, 2019
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Filipe Camargo Dalmatti Alves Lima
• Grantee: Luana Cristina Italiano Faria
• Host Institution: Instituto Federal de Educação, Ciência e Tecnologia de São Paulo (IFSP). Campus Matão. Matão , SP, Brazil

Abstract

This project introduces the candidate in the study of electronic and structural properties of molecules that have a potential interest on the development of nanotechnological devices. In an initial step, the student will study the fundamental aspects on electronic structure calculations. As a model system, we will employ ferrocene modified with radicals suggested by the literature. This study will be carried out using computational codes based on the density functional theory DFT, investigating chemical reactivity, density of states, ionization potential, electron affinity and redox potential. The results great potential to contribute with advances in the area of charge transfer mechanisms. (AU)