A large-scale first-principles molecular dynamics study was made of the dynamic properties of the Takayanagi reconstructed (111)-7x7 surface. It was found that the simulations reproduced experimentally determined features of the phonon spectra, clarified their nature and origin, and predicted several additional modes. Correlations were found between these dynamic properties, and aspects of the local electronic structure of adatom dangling bonds. Evidence of the occurrence of important anharmonic effects below room temperature was found. The use of non-traditional signal processing methods permitted considerable insight to be gained into the detailed dynamics; on the basis of a short-duration molecular dynamics trajectory.

I.Stich, J.Kohanoff, K.Terakura: Physical Review B, 1996, 54[4], 2642-53