The adsorption of H2, C2H2, C 2H4 and CO molecule onto a Si(100)-(2×1) surface was studied. The surface-molecule interactions for different cluster size were examined by the energy density analysis (EDA). It was found that at least a Si21H20 cluster was necessary to treat the surface-molecule interaction with chemical accuracy in the cases of H 2, C2H2, C2H4 and CO absorption onto the Si(100)-(2×1) surface. The applicability and reproducibility of the EDA technique in cis, trans-enol isomerization, proton transfer reactions and internal methyl rotations was also reported.
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