Thesis Type: Postgraduate
Institution Of The Thesis: Gazi Üniversitesi, Fen Bilimleri Enstitüsü, Turkey
Approval Date: 2019
Student: ELİF ŞENGÖZ
Supervisor: MEHMET BAHAT
Open Archive Collection: AVESIS Open Access Collection
Abstract:In this study, the structural, electronic, linear and nonlinear optical properties of some substructures of γ -Graphyne and 6,6,12-Graphyne have been calculated. The calculations of these physical quantities were performed at B3LYP/6-311(d,p) levels. We calculated geometrical parameters, electronic energies and dipole moments of releated molecules at the optimized geometry. Also, the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, the static polarizabilities, the anisotropic polarizability and first hyperpolarizability values of substructure molecules of γ-Graphyne and 6,6,12-Graphyne have been calculated at the optimized geometry. GAUSSIAN 03W package program were used at the calculations. The calculated physical properties were compared with available literature values.