A Computational Study on The Electronic and Nonlinear Optical Properties of Graphyne Subunit

After discovery of graphene, it has been considered as basic material for the future nanoelectronic devices. Graphyne is a two-dimensional carbon allotropes as graphene which expected that its electronic properties is potentialy superior to graphene. The compound C24H12 (tribenzocyclyne; TBC) is a substructure of graphyne. The electronic, and nonlinear optical properties of the C24H12 and its some fluoro derivatives were calculated. The calculated properties are electric dipole moment, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, polarizability and first hyperpolarizability. All calculations were performed at the B3LYP/6-31+G(d,p) level.