Study of the vibrational and electronic properties of diamondoids

• Grant number: 11/22233-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: March 01, 2012
• End date: February 28, 2014
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Lucy Vitoria Credidio Assali
• Grantee: Rafael Sussumu Yamaguti Miada
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

The aim of this project is to study the vibrational and electronic properties of diamondoids. Those molecules can be described as molecular diamond, with carbon atoms in a diamond-like structure saturated by hydrogen atoms in the surface. Due to the prevailing covalent nature of the interatomic interactions, those molecules carry outstanding stability and rigidity. They can also been considered as building blocks to build complex ordered nano-elements with sub-nanometric precision. First of all, the student will study and analytically describe the vibrational normal coordinates of diatomic molecules in the small oscillations approximation. Moreover, he will start to study group theory applied to molecules to learn how obtain the irreducible representations of a certain pontual group. Later on, the student will study quantum theories, based on first principles quantum chemistry and solid state methodologies, to obtain the vibrational and electronic properties of adamantane and diamantane. (AU)