The structural properties of boron and nitrogen adsorption on benzene molecule: a density functional study

The structural properties of boron and nitrogenatoms added on benzene (Bz) molecule are studied usingdensity functional theory within Gaussian 03 programpackage. The adsorption energy, HOMO–LUMO energygap (ΔH–L) and also the optimized bond lengths (C–C andC–H bond lengths) of the structures are evaluated. In thiswork, three adsorption sites for both boron and nitrogenwere selected, hollow site (H), middle site (M) and top site(T), as their initial positions. It is found that for boronadsorption on Bz molecule, the relaxed middle site configurationhas the most stable geometry, while in NBz, weobtained similar positions after optimization process. Wehave also illustrated that the relaxed NBz positions are inhigher stability than the relaxed BBz positions. As a consequence,it is found that the stability of an isolated benzenemolecule increases by adding boron or nitrogen on topof it.