Empirical potential study of the chemisorption of C2H2 and CH3 on the β-SiC(001) surface

We have used an extended form of the Brenner empirical hydrocarbon potential to study the reconstructions of the clean β-SiC(001) surface, and the chemisorption of C2H2 and CH3 molecules onto the silicon terminated (2 × 1) surface. For reference, chemisorption energies and minimum-energy geometries have also been obtained from Becke3LYP HF/DFT cluster calculations. Optimal C2H2 chemisorption at low coverage was found to occur with the adsorbate molecule situated above the cave site, with the carbon-carbon bond oriented in the [110] direction parallel to the dimer rows. At 1 monolayer coverage this was also the preferred structure, with the adsorbate molecules positioned in a staggered c(2 × 2) arrangement. Optimal CH3 chemisorption was found to occur with the CH3 radicals bonding directly to the surface dangling bonds.

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