Convergence from clusters to the bulk solid: an ab initio investigation of clusters Na_nCl_n (n = 2–40)

Abstract

The electronic structures of a series of sodium chloride clusters (NaCl)_n (n = 2–40) cut out from the NaCl solid have been investigated by means of ab initio calculations. The calculation results demonstrated a good correlation of the topologic parameters N_d (the total amount of dangling bonds of a cut-out cluster) and β (the average dangling bonds on each in-cluster atom) with the stability of clusters as well as an evident convergence from clusters to the bulk solid. Particularly, we found that the effective charges on the Cl anions are more site dependent than size dependent.