Abstract
We study the chemisorption of an As 2 cluster on a flat GaAs(100) surface and at the step site of this surface with the Hartree-Fock geometry optimization method followed by the energy calculation with the second-order Møller-Plesset perturbation method. On the flat surface, the activation energies for both molecular and dissociative adsorption are high and the molecular adsorption is more favorable than the dissociative one, so that the As 2 cluster is hardly adsorbed and dissociated. At the step site, on the other hand, the dissociative adsorption occurs smoothly: the dissociative adsorption becomes more favorable than the molecular one and the activation energy for the molecular adsorption is only 9.6 kcal/mol. Therefore, the As 2 cluster arriving at the step site is easily adsorbed and dissociated and thus one As layer is added on a Ga surface. We explain the mechanism of this reaction and the difference in the reactivity between the flat surface and the step site.
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