Analysis of Molecular Dynamics Simulations of the (111) Surface of Germanium Crystal near its Bulk Melting Temperature.

A molecular dynamics (MD) simulation of Ge(111) surface within 2% of Ge bulk melting temperature T sub m has been analyzed statistically, and the results have been applied in a discussion of low energy electron diffraction (LEED) observations of disordering at Ge(111). MD results indicate that long-range disordering occurs only on laterally compressed model crystal. An analysis of vibrational disorder in regions retaining long-range order confirmed the applicability of the Debye-Waller theory to LEED from Ge near T sub m. Calculations of the positional pair correlation function indicated that the long-range disorder is that of a two-dimensional liquid layer with some degree of periodic density modulation.