| Grant number: | 14/24155-6 |
| Support Opportunities: | Regular Research Grants |
| Start date: | March 01, 2015 |
| End date: | February 28, 2017 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Physical-Chemistry |
| Principal Investigator: | Francisco Bolivar Correto Machado |
| Grantee: | Francisco Bolivar Correto Machado |
| Host Institution: | Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil |
| Associated research grant(s): | 15/50018-9 - High-level quantum chemical investigations of defect structures in model graphene systems, AP.R SPRINT |
Abstract
The present research project is to investigate structures, excited states, stability of polycyclic aromatic hydrocarbons (PAHs), and their electronic and magnetic properties as models of graphene structures, specifically with defects. We focused our studies on the characterization of the electron structure of graphene representative systems with vacancies, or doped with other atoms such as nitrogen and/or boron, or with transition metals. Specifically, methods of computational quantum chemistry will be used to: a) study of electronic states, structures and magnetic properties of graphene prototypes; b) study of electronic states, structures and magnetic properties of graphene prototypes with defects per vacancy; c) study of electronic states, structures and magnetic properties of graphene prototypes with defects by replacement; d) Study of excited states in polyacenes. (AU)
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