The influences of atomic number and shape on Debye temperature, surface energy, surface pressure and lattice are studied by means of Me-lennard jones potential, then the influences of anharmonicity and shape on surface character are discussed. The result shows that (1) the Debye temperature and surface energy increase as atomic number increases, and that of rod nanodiamond is lower than that of cubic one. (2) The surface pressure and the variation of lattice parameter at low temperature decrease with the atom number decreasing, and the rod sample change is more apparent. The harmonic atomic surface pressure is smaller than the anharmonic one. (3) The above case is obvious when less atom number is small.