  Computer modeling of formation of the one-dimensional and three-dimensional
monatomic nanostructures by the method of atom-atom potentials was done. The
arrangement of atoms was defined on the basis of the energy minimum. Our
calculations have shown that the distance between the nearest atoms depends on
number of atoms, thus atoms on boundary of grains of nanoparticles have more
loose packing than in the volume. In three-dimensional nanostructures at
reduction of their sizes increase of the disorder of atoms on positions is
observed. Examination of model nanostructures constructed of bi-atomic
molecules was also carried out. It is shown that distance between the nearest
molecules and their orientation depend on number of molecules surrounding them.
Molecules on boundary of grains of nanoparticles have more friable packing than
in the volume. As in the linear chain, and three-dimensional nanostructures
constructed of bi-atomic molecules, not only the disorder on positions of
molecules depending on the sizes of nanoparticles, but also the orientation
disorder is observed. At increase of the sizes of nanostructures the lattice in
volume becomes more ordered than on boundaries of nanoparticles grains.
