INFERENCE OF CRYSTAL PROPERTIES FROM CLUSTER MAGNITUDES

Using ab initio pairwise potentials, we have minimized the total energy of cubelike neutral clusters of NaCl containing from eight up to eight thousand ions. Different size coordinates have been used to describe the progressive emergence of the crystalline behavior of the lattice parameter, cohesive energy, bulk modulus, surface energy, and surface tension. Our analysis has revealed that the crystal limit may also be succesfully obtained from relatively small clusters, provided that only the atoms displaying the coordination index found in the crystal are used to compute the magnitude examined. The validity of both approaches has been demonstrated by atomistic simulations in the NaCl crystal using the same interatomic potentials. © 1995 American Institute of Physics.