Propriedades estruturais e magnéticas de metaloceno depositadas sobre superfícies metálicas

Abstract

In this study, we investigated the structural and magnetic properties of cobaltocene deposited on metallic surfaces using computational simulations based on density functional theory (DFT). Initially, we optimized the geometries of the molecules and surfaces, taking into account Vander Waals interactions. Next, we calculated electronic properties, such as band structures and density of states, to analyze the electronic behavior of the adsorbed molecules. Additionally, we performed magnetic property calculations to investigate the magnetic moment of cobaltocene molecules adsorbed on metallic surfaces. Subsequently, we analyzed the orientation of the magnetic moment in relation to the metallic surface and examined the magnetic phase, considering the magnetic interactions between neighboring molecules. Our objective is to understand and control the magnetic properties of metallocene molecules resulting from their interaction with metallic surfaces. We believe that the results obtained are relevant to the fields of spintronics and quantum computing, where controlling magnetic properties at the molecular scale is fundamental.