Estudo de propriedades estruturais e espectroscópicas de nanotubos de carbono usando teoria do funcional da densidade

Abstract

Nanotubes have intriguing properties and therefore have been the target of many investigations, both experimental and theoretical. This work will present a study on the structural and spectroscopic properties of carbon nanotubes. The goal is to investigate how geometric shapes, vibrational frequencies and other properties vary with the size and type of nanotube.