THE CONFIGURATION AND ENERGY OF DEFECTS ON THE (100) SURFACE OF A MOLECULAR CRYSTAL

Abstract

Using a Lennard-Jones 6–12 potential function to represent the interactions of the atoms, the binding energies of neon, argon, and krypton atoms in and above the (100) surface of argon are computed. Relaxations of the defects are considered and are found to be small; however relaxation appreciably affects the energies of the defects. The binding energies of neon, argon, and krypton atoms above the (100) argon surface are 687 cal, 1367 cal, and 1682 cal, respectively. The binding energies of neon, argon, and krypton atoms in the (100) argon surface are 1290 cal, 2603 cal, and 3160 cal, respectively. Relaxation appreciably affects the binding energies.