The structure and energy of aluminum nitride cages (AlN) n ( n = 2−41) have been investigated theoretically. The most stable cages have been constructed on the basis of a simple design principle, and the predicated stability has been validated at the B3LYP/LANL2DZp//HF/LANL2DZ level of theory. Among these, the T h symmetrical (AlN) 12 cluster has been computed to be the most stable cage on the basis of the calculated disproportionation energy and binding energy per AlN unit.
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Wu et al. (2002) studied this question.
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