Abstract
The energetics of the dissociative adsorption of Cl 2 molecules on reconstructed GaAs(001) surfaces is theoretically investigated, employing the first-principles pseudopotential density-functional approach within the generalized gradient approximation. The Cl 2 molecule is found to dissociate with no potential barrier over the Ga dimer on the Ga-rich GaAs(001)-(4 × 2) surface and the Ga dimer is also simultaneously broken upon the Cl 2 dissociative adsorption, resulting in formation of GaCl with two backbonds to the As layer below. On the As-rich (2 × 4) surface, the dissociation of the Cl 2 molecule over the As dimer is an activated process and does not break the As dimer, whereas the Cl 2 dissociation over the As dimer vacancy is a barrierless and exothermic reaction. The geometry and stability of the chlorinated GaAs(001) surface are also discussed. The obtained results are consistent with recent experiments such as temperature-programmed desorption measurements.
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