Structural Relaxation and Vibrational Properties of a Surface with Point Defects

摘要

The local structural changes and vibrational characteristics of the (001) surface of an fcc metal in the presence of vacancy/adatom point defects have been studied theoretically. The effect of the size of the vacancy defect and the position of the adatom in it on the character of structural relaxation and on the phonon states of the surface has been demonstrated. The most dynamically stable configuration in the complex of vacancy/adatom point defects has been determined. Data on the equilibrium atomic configuration, local density of phonon states, and polarization of localized vibrational modes have been analyzed. All calculations have been performed with interatomic potentials constructed with the embedded atom method.