Theoretical studies of doped graphene for the development of sensors

• Grant number: 12/22541-0
• Support Opportunities: Scholarships abroad - Research
• Start date: March 01, 2013
• End date: February 28, 2014
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Maria Cristina dos Santos
• Grantee: Maria Cristina dos Santos
• Host Investigator: Mauricio Terrones
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Institution abroad: Pennsylvania State University, United States

Abstract

The present project is aimed at investigating theoretically a number of defect structures and substitutional doping of graphene by means of ab initio methods. The presence of defects and heteroatoms induces significant modifications of the local electronic structure and depends on the specific type of defect or dopant. The interactions of these defects with molecules such as common atmospheric pollutants and biomolecules have been studied in recent years. Our goal is to perform, both experimentally and theoretically, a comprehensive study of defects/dopants that selectively interact with target molecules for the effective use of this material as a sensor. Calculations will be carried out in collaboration with the group headed by Prof. Mauricio Terrones at Pennsylvania State University (USA). Prof. Terrone's group is one of the leading research groups in the area of carbon nanostructures. (AU)