The principles of ab initio in simulation of a nanoobject as finite number of sites of a crystal lattice

The principle of simulation of clusters, crystal nanoparticles and nanofragments including a concept about the coordination nanosphere as mathematical description of coordination of the equidistant sites in a crystal lattice or atoms in crystal space are presented. A set of concentric nanospheres covers several tens of clusters or atoms therefore it allows to describе the geometrical and morphological features of clusters, crystal nanoparticles and nanofragments.