Wavefunction character of the F-center in table salt

Abstract

The wave character of an F-type color center in sodium chloride has been investigatedusing ab initio band structure calculations in the super-cell approach. Although theF-center, consisting of a zero-charge nucleus and an electron, can be regarded as the mostdelocalized ‘atom’, calculations show a localized character of its 1s state. The influence ofthe F-center extends over 12 Å. The wave character of the defect band originates mainly fromthe chlorine 4s states rather than the sodium 3s states, in line with the availableexperimental results.