Structure and stability of boron nitride cages
โ Scribed by Haishun Wu; Xiaohong Xu; Haijun Jiao; Fuqiang Zhang; Jianfeng Jia
- Publisher
- Springer
- Year
- 2003
- Tongue
- English
- Weight
- 478 KB
- Volume
- 48
- Category
- Article
- ISSN
- 1001-6538
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Heteroatomic cages B N with borons and nitrogens fully replacing alternant sets Nr2 N r2 of carbons in cages are built graph-theoretically and investigated via the semiempirical MNDO Hamiltonian. The comparison with their parent carbon cages C is made in N terms both of electronic and of geometric c
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