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Abstract

In the present research, the dipole moment, electronic structure, frontier orbitals energy, and aromaticity in the graphyneand Si-doped graphynes were studied withM06-2X quantum chemical computation. The relative energies of four possible isomers of Si-doped graphyne were calculated. Also, the ionization potential (IP) and electron affinity (EA) values of the studied molecules were reported. HOMO-LUMO gap values were used for illustration of these molecules conductivity. Aromaticity of these molecules was investigated by nucleus independent chemical shift (NICS) values and electron localization function (ELF).