Constant temperature molecular dynamics simulations of Si(100) and Ge(100): Equilibrium structure and short‐time behavior

摘要: The structures of the (100) surfaces silicon and germanium generally have been interpreted in a static manner past. We present molecular dynamics (MD) simulations that show these to consist mixture rapidly interconverting buckled unbuckled dimers. Over time average, surface is found long p(2×1) rows symmetric, dimers, as seen recent scanning tunneling microscopy images silicon. However, higher order unit cells are observed He scattering low energy electron diffraction experiments at temperatures. dynamical interpretation structure explain both sets observations. performed on different size slabs constant temperature utilizing new method for effective removal heat from an exothermic system while retaining correct dynamics. Several interaction potentials were analyzed attempt find most realistic one surfaces. effect defects annealing also investigated. phonon densities states calculated Si(100) good agreement with other theoretical treatments. Such structural analyses reported first Ge(100).