Acetylene molecules on the Si(0 0 1) surface: room-temperature adsorption and structural modification upon annealing

Acetylene molecules adsorbed on the Si(0 0 1) surface are studied by scanning tunneling microscope and ab initio pseudopotential calculations. In case of room-temperature adsorption, there are basically two different kinds of di-σ bonding geometries at low coverage: (i) on-top and (ii) end-bridge di-σ configurations. The tetra-σ configurations are not found. Theoretical calculations show that the paired end-bridge configuration is dominant at high coverage. Based on these findings, we discuss the results at saturation coverage in the existing literature consistently. Subsequent annealing of the C2H2/Si(0 0 1) surface induces different C-induced surface structures depending on the acetylene coverage. At low coverage, parallel lines of dimer vacancies are observed. As the amount of the adsorbed acetylene increases, the c(4×4) ordered phase replaces the dimer vacancy line phase. Near saturation, clusters are formed and the surface becomes rough.