Theoretical study for Coronene and Coronene-Al, B, C, Ga, In and Coronene-O interactions by using Density Functional theory

Abstract

Molecular structure geometry have been investigated for Coronene and Coronene-Al, B, C, Ga, In and Coronene-O by using Gaussian software at basis set 3-21G, B3LYP level, density functional theory (DFT). Adding the atoms Al, B, C, Ga, In or Oxygen to Coronene change electrons density distribution. Study of the magnetic characterstics shows that some systems like Coronene-Carbon and Coronene-oxygen has the antiferromagnetic charactersti, this type of magnetic properties stands for open shel system which has two type of orbital α and β orbitals. Individual atoms calculations was achieved in order to make a comparison between Coronene and the atoms to demonstrate which of them will behave as a donor or an acceptor. E HOMO , E SOMO , E LUMO , total energy electronegativity and electrophilicity were evaluated for all paradigms under the study. Using DFT to study the symmetry shows that there are two types of point group symmetries C 6h /C 1 and Cs/C 1 . Coronene-Corbon posseses the highest dipole moment value among the samples, it has the value (5.5873 Debye), dipole moment credit is very important to give sight about the internal structure of substances. Calculations of chemical potential shows clearly Al, Ga and In behave as donors, while B, C and O behave as acceptors. Also binding energy study exhibits that Coronene is going to physisorbe on the surface of the atoms B, C and O.