Interaction between the O2 molecule and the ZnO surface

• Grant number: 13/24795-2
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2014
• End date: August 31, 2014
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Raphael Augusto da Silva
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Santo André , SP, Brazil
• Associated research grant: 10/16202-3 - Electronic, magnetic and transport properties of nanostructures, AP.TEM

Abstract

This project aims to use techniques of first-principles calculations for the study of the interaction between oxygen molecules and zinc oxide surfaces. The surfaces of zinc oxide are important due to their several applications such as sensors. However, the studies of the interactions between these surfaces and other elements are relatively scarce in the literature. By studying the interaction of this surface with an abundant element such as oxygen, it will be possible to increase the understanding we have about them. In order to do these calculations, the density functional theory will be used, thus obtaining the curves of the structures with the potential energies and the bond lengths. Finally, more advanced results are going to be obtained, such as the band structures and the density of states. (AU)