The beginning of epitaxial growth of vapor deposition on the (001) surface was studied by using molecular dynamics. The activation energies of motion and conversion could be calculated by using an embedded atom potential at any temperature. The activation

energy for the motion of an Au adatom on the (001) surface of Au was calculated to be 0.41eV. The activation energy of dissociation in the direction of a di-adatom was 0.72eV from the nearest-neighbor to the next-nearest neighbor, and 0.27eV from the next-nearest neighbor to the third-nearest neighbor. The butterfly motion of a di-adatom was associated with 0.42 + 0.12eV = 0.54eV. Tri-adatoms were classified by the angle between the 2 bonds in the adatoms, and the lengths of the 2 bonds. The conversion energies of tri-adatoms were also calculated. The activation energy for the motion of an adatom on the (001) surface was much higher than those corresponding to motion on (111) surfaces.

Motion and Conversion Energies of Adatom and Adatom Clusters on Gold (001) Surface. J.Takano, M.Doyama, Y.Kogure: Thin Solid Films, 2003, 424[1], 45-9