The stability of cage and ring isomers for carbon and boron nitride clusters

✍ Scribed by Frank Jensen

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 518 KB
• Volume: 209
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)80040-v

✦ Synopsis

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 overestimates the stability of fullerenes. For the CB and B4N4 model systems, calculations at two geometries (a cubane-like cluster and a monocyclic ring) with basis sets up to 6-31 lG( 3d2f) and electron correlation up to CCSD(T) show that the MPZ/DZP procedure gives results in reasonable agreement with those obtained at more sophisticated levels. It is suggested that the experimentally observed dominance of cyclic isomers is due to entropy contributions to the free energy.