Nanotechnology and nanomaterials
A Computational Study on The Electronic and Nonlinear Optical Properties of C118H22 and Its hBN-Derivative Structures  
M. Bahat1,  
1 Physics Department, Faculty of Sciences, Gazi University, Ankara, Turkey. E-mail: bahat@gazi.edu.tr

After the experimental isolation of graphene in 2004, all 2D carbon  allotropes have  drawed a great attention in fundamental and applied nanoscience because of their expected  wide range of technological applications in various fields.  There are many graphyne structures as 2D carbon frameworks that possess sp- and sp2- hybridized carbon atoms with different ratios. One of the proposed graphyne structure is C118H22. The structure, electronic and nonlinear optical properties of  C118H22 molecule have been studied by computationally at the B3LYP/6-311g(d,p) level. Later, selected benzene ring(s) replaced  by borazine ring(s) of C118H22 structure. The aim of present work is to obtain theoretical data of the structure, electric dipole moment, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, dipole polarizability, and first hyperpolarizability of C118H22 structure and its some hBN derivatives. It was observed that the replacement of a benzene ring(s) with borazine ring(s) drastically increase the first hyperpolarizability value. For C118H22 structure, the static mean polarizability is about 3150 a.u. and first hyperpolarizability of 14 a.u., respectively. For C70H22B24N24 structure the static mean polarizability is 2726 a.u. and first hyperpolarizability of 8262 a.u. respectively.