theoretical insights of the electronic structures, conductivity, and aromaticiy of graphyne and si-doped graphynes

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).