Computational study of the molecular hydrogen physisorption in some of the corannulene derivatives as a carbon nanostructure

Abstract

Substitution of the peripheral H atoms in the corannulene molecule as a carbon nanostructure by OH, CH3, NH2 and NO2 groups on the molecular hydrogen physisorption was evaluated at MP2/6-31G(d) level of theory. Two orientations of hydrogen were used on the concave and convex sides of corannulene. It was seen that binding to the concave face is favored relative to the convex face. The average binding energy was calculated and corrected for the basis set superposition error (BSSE) using the counterpoise method. Results showed that binding energy varies depending upon the site and side of absorption. The electronic density, charge transfer and spatial prohibition of the substituted groups affects the binding energy. The increment of the electronic density because of the substitution of electron donor groups facilitates hydrogen adsorption and leads to larger binding energies than when H atoms are substituted by electron acceptor groups. Substitution of H atoms with each of the considered groups leads to decreasing of the HOMO–LUMO energy gap and so decreasing of the kinetic stability and increasing of the reactivity. The energy gap and binding energy for corannulene derivatives decreases in the order of: CH3>OH>NH2>NO2.