DFT Study of the Covalent Functionalization of Double Nitrogen Doped Graphene

• Main Author: Alhabradi, Thuraya Faleh
• Format: Others
• Published: DigitalCommons@Robert W. Woodruff Library, Atlanta University Center 2018
• Subjects: Graphene; N-Doped Graphene; Density Functional Theory (DFT); B3LYP Functional; def-SV(P); Covalent Functionalization of Graphene; Physical Chemistry
• Online Access: http://digitalcommons.auctr.edu/cauetds/120; http://digitalcommons.auctr.edu/cgi/viewcontent.cgi?article=1243&context=cauetds

Covalent functionalization significantly enhances the utility of carbon nanomaterials for many applications. In this study, we investigated the functionalization of double nitrogen doped graphene by the addition of different alkyl and phenyl functional groups at N atoms in syn and anti-configurations. Density functional theory calculations at the B3LYP/def-SV(P) level were employed to understand the syn versus anti preference on functionalization. The bond lengths, bond angles, relative energies, deformation energies and HOMO-LUMO energy gaps, of the syn and anti-configurations of the functionalized 2N-doped graphenes, have been compared. Functionalization with two groups leads to considerable deformation of 2N-doped graphene, which is confirmed by the change in C–N bond lengths by attachment of the functional groups. The attachment of larger functional groups deforms 2N-doped graphene to a greater extent than smaller functional groups. The HOMO-LUMO energy gap values are the least for the alkyl functionalized products, indicating that these structures are kinetically less stable than the phenyl functionalized products.