Adsorption and decomposition of FCN on Si (100)-(2×1) surface: A density functional theory study

The adsorption and decomposition of FCN on Si (100)-(2×1) surface have been studied by using density functional theory with the cluster model. Si9H12 dimer cluster is used to simulate the Si (100) surface. The present calculations show that FCN can be adsorbed without a barrier on the surface with linear (L1) or parallel (S1) model. L1 can further isomerize to S1 with a barrier of 13.2 kcal mol−1. Unlike HNC, ClNC, INC and FCN absorbed on Si (100) with a linear structure, FNC is absorbed on the Si (100) surface with a bend structure. Both FCN and FNC end-on adsorbates are dissociated readily to F and CN species.