Molecular-Dynamics Simulation of Surface Relaxation for Tersoff-Dodson Type (100) Si

Surface relaxation and lattice dynamics of (100)Si have been studied using Tersoff-Dodson type Si potential. The average temperature of the lattice is studied as well. The temperature fluctuates with a frequency of 9.5x10¹² Hz,, that is about the average frequency of the optical phonons in Si. The (100) Si surface relaxes inward by 0.86 Å, and a reduction of 19% in the first interlayer spacing is found.