A study was made of a {[FeCl6-n(CN)n]m-×(VNa)5-m}5- impurity complex in the NaCl crystal lattice. A number of characteristic configurations were calculated quantum mechanically, by using an embedded cluster method, and were compared with the results of Mott-Littleton calculations. The dependence of the vibrational frequencies of the CN stretching mode upon the ligand orientation, charge on the impurity and relative positions of the ligands and charge compensating vacancies were calculated. An analysis of these results demonstrated the ability of Mott-Littleton calculations to predict the relative stability of the various configurations of this family of defects. A comparison of the Mott-Littleton and embedded cluster calculations revealed the contributions made to defect energy and stability.

Embedded Cluster Calculations of Metal Complex Impurity Defects - Properties of the Iron Cyanide in NaCl. P.V.Sushko, A.L.Shluger, R.C.Baetzold, C.R.A.Catlow: Journal of Physics - Condensed Matter, 2000, 12[39], 8257-66