Abstract
In this paper we present the theoretical results obtained for (NaCl) n clusters withn≤19. The calculations were performed using the ab-initio Perturbed-Ion (PI) model. That model was first developed for the study of ionic crystals and we have adapted it to study clusters. Within the PI method we can determine the total energy of the cluster as a function of the position of the atoms in the cluster and minimizing the total energy with respect to the positions of the atoms we can obtain the ground state geometry and other related properties. The results obtained for the equilibrium geometries are in good agreement with theoretical calculations using pair potentials. The study of the relative stabilities of clusters with different numbers of molecules show that the clusters are specially stable for n=4, 6, 9, 12, 15, 16 and 18 molecules, in good agreement with experimetal results.
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References
de Heer, W.A., Knight, W.D., Chou, M.Y., Cohen, M.L.: Solid State Physics40, 93 (1987).
Ziemann, P.J., Castleman, W.: J. Chem. Phys.94, 718 (1991).
Luaña, V., Pueyo, L.: Phys. Rev. B.41, 3800 (1990).
Huzinaga, S., Cantu, A.P.: J. Chem. Phys.55, 5543 (1971)
Huzinaga, S., Seijo, L., Barandiarán, Z., Klobukowski, M.: J. Chem. Phys.86, 2132 (1987)
Ayuela, A., López, J.M., Alonso, J.A.: An. Fis. (Spain), submitted
Martin, T.P.: Phys. Rep.15, 167 (1983).
Diefenbach, J., Martin, T.P.: J. Chem. Phys.83, 4585 (1985).
Phillips, N.G., Conover, C.W.S., Bloomfield, C.A.: J. Chem. Phys.94, 4980 (1991).
Landman, U., Scharf, D., Jortner, J.: Phys. Rev. Lett.54, 1860 (1985).
Lykos, P.G., Parr, R.G.: J. Chem. Phys.24, 1166 (1956).
Parr, R.G., Ellison, R.O., Lykos, P.G., J. Chem. Phys.24, 1106 (1956).
Pflaum, R., Pfau, P., Sattler, K., Recknagel, E.: Surf. Sci.156, 165 (1985).