Abstract
The adsorption and decomposition of ClCN on Si (100)-(2×1) surface is studied by using density functional theory and the cluster model method. The Si 9 H 12 dimer cluster is used to simulate the surface. The present calculations show that ClCN may be adsorbed molecularly without a barrier onto the surface with both linear (L1) and parallel (S1) modes. L1 can isomerize to S1 with a small barrier of 5.6 kcal/mol. Both ClCN and ClNC end-on adsorbates were found to dissociate readily to produce Cl and CN species, which was in excellent agreement with the experiment.
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