Ab initio molecular dynamics simulations were made of the Si(111) surface. Pandey's 2 x 1 chain-geometry was obtained by simulated annealing; starting directly from the ideal bulk-terminated surface. The dynamic path followed during the reconstruction was described. The resultant 2 x 1 structure agreed well with low-energy electron diffraction and medium-energy ion-scattering results. The phonon spectrum which was calculated ab initio for the first time exhibited well-defined surface modes at frequencies close to the measured values.

Si(111)-(2 x 1) Reconstruction and Surface Phonons from ab initio Molecular Dynamics. F.Ancilotto, W.Andreoni, A.Selloni, R.Car, M.Parrinello: Physica Scripta, 1991, T35, 21-5