Nanotechnology and nanomaterials

A Computational Study on the Some Physical Properties of C34H11N11 Structures 
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.

Some two dimensional (2D) graphyne structures were suggested by computationally in 1987 for possible electronic, optical and mechanical properties [1,2]. Up to now, the synthesization of graphyne has not been achived but only some molecular substructures have been synthesized. In this work, we present a computational study of the structure, electronic, and nonlinear optical properties of the pyrrolo graphyne substructures with formula C34H11N11. The calculated properties are structural parameters, vibrational properties, electronic energy, molecular orbital energies, electric dipole moment and optical parameters. All calculations were performed using density functional theory (DFT) at the B3LYP/6-31+g(d,p) level.

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2.	Haley M. M.,Synthesis and properties of annulenic subunits of graphyne and graphdyne nanoarchitectures // Pure Appl. Chem.-2008.-80.-P. 519-532.