Computational study of quinone electronic and structural properties

• Grant number: 18/23563-4
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: March 01, 2019
• End date: November 30, 2020
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Filipe Camargo Dalmatti Alves Lima
• Grantee: Iury Neubhaher
• Host Institution: Instituto Federal de Educação, Ciência e Tecnologia de São Paulo (IFSP). Campus Matão. Matão , SP, Brazil

Abstract

Quinones are a group of organic substances derived from aromatic rings, such as benzenes and naphthalene. Recently, the literature has reported that they can be obtained through experiments and electrochemical reactions in graphene. Under these conditions, the knowledge about the formation of these compounds, their forms and electronic properties is not fully understood. Here, we will investigate these quinones using computational simulations. The density functional theory in Kohn-Sham scheme will be employed, investigating ionization potential and vibrational properties. The results can corroborate with the understanding of the formation of these molecules, also, the characterization of their forms by means of the spectroscopy simulations. This study can have a great impact and application in the development of new organic electronic devices.