The direct molecular orbital dynamics study on the hydrogen species adsorbed on the surface of planar graphite cluster model

In order to investigate thermal behaviors of the hydrogen species, H⁺ ion and H atom, adsorbed on the surface of planar graphite, the direct molecular orbital dynamics (MO) calculations at AM1 level are applied to the hydrogen terminated planar cluster models included by the species, C₅₄H₁₈·H⁺ and C₅₄H₁₈·H, respectively. This is the first trial to describe the thermal behaviors of these species in terms of MO dynamics. Both hydrogen species form the covalent bonds with the surface carbon atoms through the sp³ hybrid orbitals which inhibit their dissociation at high temperature up to 2000 K. It was found that the reduction of band gap is introduced by the adsorption of H⁺ ion.