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- W2000248582 abstract "Energy and structural calculations of hydrogen interacting with 9-atom clusters modelling the (100) surfaces of silicon and diamond, using the MINDO/3 and MNDO semiempirical quantum chemistry procedures, are reported. The equilibrium structure of the monohydride phases are symmetric dimers with stretched dimer bond lengths (2.53 Å for Si and 1.67 Å for C). The dihydrides have bulk-like structures with the H layer raised about 20% relative to tetragonal layer separations. We show that the dimer bonds on the monohydride phases are unstable against corrosion by atomic hydrogen (in contrast to the back bonds) and that there is a large difference between the desorption energies of the two phases, in agreement with the observed difference in thermal desorption temperatures. Values are calculated for the work function changes on formation of both hydride phases." @default.
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- W2000248582 date "1981-06-01" @default.
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- W2000248582 title "The adsorption of hydrogen on the (100) surfaces of silicon and diamond" @default.
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- W2000248582 doi "https://doi.org/10.1016/0039-6028(81)90364-2" @default.
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