Calculation of the Si–H bond energies for the monohydride phase of Si(100)

Ab initio calculations are carried out on Si9H12, Si9H13, and Si9H14 clusters, chosen to model the Si(100)–(2×1) reconstructed surface and its hydrides. A value of 56 kcal/mol is obtained for the energy of the recombinative hydrogen desorption. The energies required to remove the first and second H atoms from a doubly-occupied site are 81 and 76 kcal/mol, respectively.