Vibrational and electronic structures of graphenes

• Grant number: 13/05766-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: July 01, 2013
• End date: December 31, 2013
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Alejandro López Castillo
• Grantee: Carina Fernanda Pupim
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

We shall study the electronic and vibrational (harmonic approximation) spectra of the superbenzeno graphene structure. We will continue our studies of graphene replacing C by B, N, and P [1,2]. We shall obtain the electronic (UV) and vibrational spectra of these systems with DFT and TDDFT methods. The student will learn the DFT and TDDFT method applied to the superbenzeno graphene studies. A review of the literature will be made in order to find the usual modifications on the graphene structures to obtain different properties. Modifications such as exchange, adding, or subtracting atoms of graphene as well as the hydrogenation of the double bonds. This survey is a preliminary study for a future master project. (AU)