Filipe Camargo Dalmatti Alves Lima

• Abstract

  Quinones are a group of organic substances derived from aromatic rings, such as benzenes and naphthalene. Recently, the literature has reported that they can be obtained through experiments and electrochemical reactions in graphene. Under these conditions, the knowledge about the formation of these compounds, their forms and electronic properties is not fully understood. Here, we will inv…

  Computational study of quinone electronic and structural properties, BP.IC

• 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 s…

  Computational study of ferrocene electronic properties, BP.IC

• Abstract

  Investigation of electronic, structural, espectroscopic and optic properties in hybrid systems involving solids and molecules with nanotechnological applications. We will use ab initio electronic structure computational simulations within the Kohn-Sham (K-S) scheme for the Density Functional Theory (DFT). Our main objective is the study between isolated and interacting systems. (AU)

  Computational modeling of solid-molecule interaction in systems with nanotechnology interests, BP.DR

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