Contributed talk

Theoretical modelling of unpaired electrons in graphene nanostructures
David Casanova^1,2

1 Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain
2 IKERBASQUE, Basque Foundation for Science, 48009 Bilbao, Euskadi, Spain

In the search for molecular materials with new interesting properties, open-shell organic systems have become an intensively studied topic in the past and recent years. By definition, these systems feature one or more unpaired electrons, each of which is occupying degenerate or nearly degenerate molecular orbitals. At the computational level, their electronic structure nature, holding strongly correlated electrons, represents a challenge for quantum chemistry methods. Accordingly, they have been mainly explored with multireference wavefunction approaches. Analysis of the electronic structure obtained from quantum chemistry calculations also represents a constant challenge in the study of open-shell molecules. In this regard, a large variety of theoretical descriptors and computational analysis procedures have been defined and employed to detect, characterize, and quantify the radical character of molecules. During the presentation, I will shortly introduce some of these methodologies and computational tools, and I will illustrate the application of electronic structure methods to the study of a variety of interesting graphene-based nanostructures and to the characterization of their physical properties and potential applications.