Electronic structure of boron and nitrogen doped isomeric graphene nanoflakes

Publication date: Available online 29 January 2019Source: Computational and Theoretical ChemistryAuthor(s): Cesar Gabriel Vera de la Garza, Esaú Martínez Olmedo, Serguei FomineAbstractElectronic properties of nitrogen and boron doped isomeric graphene nanoflakes have been explored using dispersion corrected B3LYP functional and CASSCF methods. The most thermodynamically stable isomers of nitrogen and boron doped systems contain phenalene and azulene motifs substituted in positions 7 and 9, respectively. Nitrogen doping promotes nanoflake planarity, increases singlet-triplet gap and a band gap, while boron doping promotes dome shaped nanoflake geometry, polyradicalic ground state, reduces singlet-triplet gap. Isomeric nanoflakes are less sensitive to doping compared to graphene nanoflakes. Nitrogen is a weak n type dopant for isomeric nanoflakes, while boron cannot be considered as a p type dopant. This effect is explained by non-uniform electron density distribution in pristine isomeric nanoflakes as compared to graphene nanoflakes.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research