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- W1971919076 abstract "Abstract A comprehensive study of atomic hydrogen chemisorption on the Si(1 1 1) √3 × √3R30 ° -Al, -Ga and -B cluster modelled surfaces is presented using Hartree-Fock/density functional theory methods. Extrapolation of the results to the extended (1 1 1) silicon surface is also discussed. It is found that the chemisorption of hydrogen on the Al and Ga terminated surfaces induces a transition from the √3 × √3 structure to a local 1 × 1: H-like reconstruction with a stable SiAl (or SiGa) sites. The subsurface boron induced √3 × √3 reconstruction is also lifted by hydrogen chemisorption but, in this case, boron adatoms are likely to be segregated on the surface, predominantly as BH or/and BH 2 ." @default.
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- W1971919076 date "1998-02-01" @default.
- W1971919076 modified "2023-09-27" @default.
- W1971919076 title "Hydrogen chemisorption on the Si(1 1 1)√3 × √3R30 °-Al, -Ga, -B surfaces: An ab initio HF/DFT molecular orbital modelling using atomic clusters" @default.
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- W1971919076 doi "https://doi.org/10.1016/s0927-0256(97)00088-8" @default.
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