Results of a systematic study of structure and energetics are reported on the SCF level and with inclusion of electron correlation (MP2 and CPF). The stoichiometric systems NanCln for n = 1–6, 8, 9, 12, 15, 18, 32, and the sodium excess systems Na14Cl13 and Na18Cl17 were considered in detail. The stoichiometric systems prefer geometric arrangements as in the solid state lattice whenever possible. The sodium excess systems show an electron at an anion defect location (F‐center) or localize the electron at a sodium atom (no surface states), in either case preferably in a corner position.
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Ahlrichs et al. (1992) studied this question.
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