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Structure and Stability of Boron Nitrides: The Crossover between Rings and Cages

โœ Scribed by Strout, Douglas L.

Book ID
126101659
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
35 KB
Volume
105
Category
Article
ISSN
1089-5639

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Ab initio calculations, typically at the MPZ/DZP level, have in several cases shown that cage structures ofthe fullerene type are energetically favored over cyclic geometries. As this appears to be at variance with experimental findings, it is of interest to investigate whether the MPZ/DZP procedure