Nanotechnology and nanomaterials
A Computational Study on the Some Physical Properties of C42H6SmOn (m+n=6) Molecules 
E. Ateser1,  M. Bahat2,  H. Özışık3,  A. Özbay2
1 Physics Department, Faculty of Art and Sciences, Aksaray University, Aksaray, Turkey. E-mail: enginateser4@hotmail.com

2 Physics Department, Faculty of Sciences, Gazi University, Ankara, Turkey.

3 Physics Department, Faculty of Art and Sciences, Aksaray University, Aksaray, Turkey.

2D carbon based materials have motivated substantial research efforts after the experimental isolation of graphene in 2004 [1]. Some graphyne structures were proposed by computationally in 1987 for possible electronic, optical and mechanical properties [1,2]. In this study, we replaced hexagonal carbon, benzene, rings by five membered rings such as thiophene/furan molecules of a triangular graphyne substructure. The proposed thio/furano-graphyne substructures have been studied with formula C42H6SmOn (m+n=6) by computationally. We have studied the structure, energetic, electronic and linear / nonlinear optical properties of proposed thio/furano-graphyne structures. All calculations were performed using density functional theory at the B3LYP/6-31+g(d,p) level.

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