Benzonitrile Adsorption on Fe-Doped Carbon Nanostructures

In this work we report a first principles study of benzonitrile (BZN) interaction with pristine and Fe-doped single-walled carbon nanotubes (SWNTs), graphene, and C60. The results show that the BZN molecule weakly adsorbs on SWNTs, graphene, and C60 through π−π aromatic ring stacking. This interaction can be considerably strengthened by the inclusion of Fe atoms, which leads to a strong π−3d−π covalent bond linking the BZN to the carbon nanostructure. The calculated binding energy values suggest that the BZN molecule adsorption with Fe atoms is much stronger than those for Fe−SWNT, Fe−C60, or Fe−graphene interaction. Indeed, the BZN−Fe stability on each carbon nanostructure surface was studied and the SWNTs complexes are more stable than those of C60 and graphene.