Chlorine adsorption on the InAs (001) surface

Chlorine adsorption on the In-stabilized InAs(001) surface with ζ-(4 × 2) and β3′-(4 × 2) reconstructions and on the Ga-stabilized GaAs (001)-ζ-(4 × 2) surface has been studied within the electron density functional theory. The equilibrium structural parameters of these reconstructions, surface atom positions, bond lengths in dimers, and their changes upon chlorine adsorption are determined. The electronic characteristics of the clean surface and the surface with adsorbed chlorine are calculated. It is shown that the most energetically favorable positions for chlorine adsorption are top positions over dimerized indium or gallium atoms. The mechanism of chlorine binding with In(Ga)-stabilized surface is explained. The interaction of chlorine atoms with dimerized surface atoms weakens surface atom bonds and controls the initial stage of surface etching.