Abstract
Hartree-Fock calculations treating the normal and split interstitial geometries for the interstitial silver ion at low temperature in AgCl have been performed. Several different embedded cluster models having different sizes, basis sets, and treatments of lattice polarization and electron correlation were studied. We found that the split interstitial geometry was favoured by up to a few tenths of an electronvolt, with the greatest relative stability occurring with the most extensive basis sets and with treatment of electron correlation. This species has a calculated bond length of 2.36 AA and is not a deep electron trap in AgCl.
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