Abstract
We present the results of calculations of the {[FeCl6-n(CN)n]m-×(VNa)5-m}5- impurity complex incorporatedin the NaCl crystal lattice. A number of characteristic defect configurationsare calculated quantum mechanically using an embedded cluster method, andcompared with the results of Mott-Littleton (ML) calculations. We investigatethe electron affinity and the orientation of CN- ligands. The dependenceof vibrational frequencies of the CN stretching mode on the ligandorientation, charge of the impurity and the relative position of the ligandsand the charge compensating vacancies are calculated. Analysis of theseresults demonstrates the ability of ML calculations to predict the relativestability of different configurations of this particular family of defects.Comparison of the ML and embedded cluster calculations reveals thecontributions to the defect energy and stability.
Published Version
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