Abstract
In this paper we present SLAB-MINDO calculations for hydrogen chemisorption on the Si(111) surface. Both the single-bond and triple-bond cleavage surfaces are considered. The SiH bonds for the (1 × 1) trihydride phase of the triple-bond cleavage surface are found to be rotated by 30° from their tetrahedral directions. This is in agreement with both earlier work and results for the diamond surface. A new Si(111)(2 × 1) dihydride phase is found to arise through hydrogen desorption from this trihydride phase. Hydrogen chemisorption on the (1 × 1) single-bond cleavage surface is found to be more stable than that on the π-bonded chain model surface. The trihydride Si(111) (1 × 1) surface is also found to be more energetically favourable than the monohydride Si>>(111) (1 × 1) surface.
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