Abstract
and one reconstructed √ 3 × √ 3 surfaces were taken into account. We show that on all surfaces there is a global energy minimum indicating the most favourable adsorption site corresponding to H atom adsorption on-top of the topmost substrate layer atom. In case of reconstructed surface, there is another small and shallow local minimum. Moreover, the di usion barrier is much higher at reconstructed surface than at unreconstructed ones.
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