Some electronical properties for Coronene-Y interactions by using density functional theory (DFT)‎

Abstract EN

Density functional theory with hybrid functional (B3LYP) and the basis set 3-21G have been used to investigate the molecular structure for Coronene and Coronene-Y molecules through the geometrical optimization in which (Y=Al, B, C, Ga, In, O).

New peaks demonstrate when Y atoms interact with Coronene because new bonds generate between Coronene and Y atoms.

Interaction between Coronene and Y atoms lessen the ionization potential but enlarge the electron affinity.

Coronene behaves as a donor in Coronene-Y, except Coronene-O.

Energy gap becomes similar to semiconductors in Coronene-B and Coronene-C.

Coronene behaves as a hard base when interacting with Y atoms.

Coronene-In is the most polarizability molecule among all.

Coronene-C and Coronene-O are like anti-ferromagnetic materials