Abstract
In this paper we present a first-principle study on the energetics of a single As2 molecule on GaSb(0 0 1) reconstructed surface. In order to shed light into the mechanisms of anion exchange at the Sb-rich GaSb(0 0 1) surface, we studied firstly As2 adsorption and then As for Sb exchange. We identify a surface region where both the processes are energetically favored. The results of this twofold analysis can be combined to derive possible reaction paths for the anion exchange process.
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