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The gas-phase reaction thermodynamics in the chemical vapor deposition (CVD) process of preparing silicon borides with the precursors of BCl3–SiCl4–H2 is investigated with a relatively complete set of 220 species, in which the thermochemistry data are calculated with accurate model chemistry at G3(MP2) and G3//B3LYP levels combined with standard statistical thermodynamics. The data include the heat...
The reaction paths in the chemical vapor deposition preparation of boron carbides with BCl3–CH4–H2 precursors were investigated theoretically in detail with a total number of 82 intermediates (IM) and 118 transition states (TS). The geometries of the species were optimized with B3PW91/6-311G(d,p) method and the TS as well as their linked IM were confirmed with the frequency and the intrinsic reaction...
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