Nanotechnology and nanomaterials
A DFT Study on the Structure, Electronic and Optical  Properties of C18H9O3 Molecules 
M. Bahat1 
1 Physics Department, Faculty of Sciences, Gazi University, Ankara, Turkey. E-mail: bahat@gazi.edu.tr

The Experimental isolation of graphene has been reported in 2004. After that, there have been enermous interest in two dimensional (2D) structures and their substructures. The synthesization of some 2D structures have not been reported because of experimental diffuculties. But only some molecular substructures have been synthesized. The compound C24H12 (tribenzocyclene,TBC) is synthesized [1]. In an early study, we reported computational results of the electronic, and nonlinear optical properties of the TBC and its floro derivatives [2]. In this study, we replaced  benzene rings by furan rings of TBC. We have studied the structure, vibrational properties, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, polarizability, anisotropic polarizability and first static hyperpolarizability properties of proposed C18H9O3 structures. All calculations were performed using density functional theory at the B3LYP/6-31g(d,p) level.

                         

1.	Haley M. M.,Synthesis and properties of annulenic subunits of graphyne and graphdyne nanoarchitectures // Pure Appl. Chem.-2008.-80.-P. 519-532.
2.	Bahat M., Guney M. N., Ozbay A. A computational study on the electronic and nonlinear optical properties of graphyne subunit // AIP conference proceedings -2016.-1722. -P. 200008.