Ab initio calculation of the local geometry of Cu+:NaF and Cu+:NaCl
- 1 November 1992
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 97 (9) , 6544-6548
- https://doi.org/10.1063/1.463683
Abstract
A new description of the nature and scope of the impurity centers Cu:NaF and Cu:NaCl emerges when the local equilibrium geometry and wave function are obtained from cluster‐in‐the‐lattice calculations involving clusters from 7 to 33 ions. The numerical results reveal the importance of simulating the defects by means of clusters having, at least, a boundary shell of fixed ions whose wave functions can follow the geometrical changes of the cluster inner shells. Inward relaxations of 0.089 Å for Cu:NaF and 0.085 Å for Cu:NaCl are deduced from the best calculations, in agreement with recent measurements on the last system.Keywords
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