Geometric and Energetic Aspects of Aluminum Nitride Cages

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...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2003-01, Vol.107 (1), p.204-209
Hauptverfasser:	Wu, Hai-Shun, Zhang, Fu-Qiang, Xu, Xiao-Hong, Zhang, Cong-Jie, Jiao, Haijun
Format:	Artikel
Sprache:	eng
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Zusammenfassung:	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.
ISSN:	1089-5639 1520-5215
DOI:	10.1021/jp027300i