Finite temperature molecular dynamics simulations provide the first theoretical evidence for subpicosecond dynamical behavior on a defect-free Si(100) surface; the instantaneous distribution of buckled and symmetric dimers is found to be ∼ 2: 3; buckled dimers rapidly interconvert with symmetric dimers, with the buckling direction alternating along a row; only symmetric dimers are observed on a time average; and we find that collective motion of ≥ 5 Si layers is involved in the reconstruction. Thus, the observed surface structure should depend on experimental time scales.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry