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

Abstract The structural properties of boron and nitrogen atoms added on benzene (Bz) molecule are studied using density functional theory within Gaussian 03 program package. The adsorption energy, HOMO–LUMO energy gap (DH–L) and also the optimized bond lengths (C–C and C–H bond lengths) of the structures are evaluated. In this work, three adsorption sites for both boron and nitrogen were selected, hollow site (H), middle site (M) and top site (T), as their initial positions. It is found that for boron adsorption on Bz molecule, the relaxed middle site configuration has the most stable geometry, while in NBz, we obtained similar positions after optimization process. We have also illustrated that the relaxed NBz positions are in higher stability than the relaxed BBz positions. As a consequence, it is found that the stability of an isolated benzene molecule increases by adding boron or nitrogen on top of it.