Magnetism and Two-Dimensional Structures: Investigating Phthalocyanine Organometallics

• Grant number: 24/21698-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: March 01, 2025
• End date: December 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Felipe David Crasto de Lima
• Grantee: Alice Barbarino Santos
• Host Institution: Centro Nacional de Pesquisa em Energia e Materiais (CNPEM). Ministério da Ciência, Tecnologia e Inovação (Brasil). Campinas , SP, Brazil

Abstract

This scientific initiation project aims to investigate how different organic ligands influence the magnetic properties of two-dimensional metal-organic frameworks (MOFs) based on phthalocyanines, focusing on systems that form square lattices. Using Density Functional Theory (DFT) and the Quantum ESPRESSO software, the magnetic coupling between metal ions will be calculated to determine whether the system exhibits ferromagnetic or antiferromagnetic behavior. Additionally, the project includes estimating the magnetic anisotropy energy and Curie temperature, which are fundamental properties for understanding magnetism in two-dimensional materials.Recent advances in the literature on altermagnetism-a novel form of magnetic behavior characterized by time-reversal symmetry breaking with antiparallel magnetization-will also be explored to assess the potential manifestation of this phenomenon in organic systems. Through computational simulations and the study of magnetic interactions, the project seeks to contribute to the development of new 2D materials with technological applications in magnetic and electrochemical devices.This study will also provide the student with a solid foundation in advanced simulation techniques and magnetic property analysis, preparing them for future scientific investigations in the field of new materials.