COMPUTER-SIMULATION OF THE ATOMIC-STRUCTURE OF A HETEROGENEOUS SURFACE BY SURFACE MELTING

It is shown that the binding forces of a rutile crystal may be modeled by a Lenard-Jones type potential. The parameters of this potential can be chosen in such a way that the forces acting on all atoms in an elementary cell almost vanish. Melting of the thin surface layer near the (100) face of a crystal with the structure of rutile and the above model binding was simulated by the molecular dynamics method. The distribution of the adsorption potential minima of argon over the amorphous atomic structure obtained after the simulation of melting was calculated and compared with that over the dense random packing of oxide ions and with the distribution of adsorption sites on a real heterogeneous surface of a highly disperse rutile.