Theoretical insights of the electronic structures, conductivity, and aromaticiy of Graphyne and Si-doped Graphynes

Abstract

In the present research, the dipole moment, electronic structure, frontier orbitals energy, and aromaticity in the graphyne and Si-doped graphynes were studied with M062X 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. Frontier orbital (HOMO-LUMO) gap values were used for illustration of conductivity of these molecules. Aromaticity of the cycles of studied molecules was investigated by nucleus independent chemical shift (NICS) values and electron localization function (ELF).