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Ab initio theoretical studies on N28, B4N24, B12N16, and B16N12 with Td symmetry

✍ Scribed by Jiang Xin-Tian; Hu Xu-Guang; Li Qian-Shu

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 484 KB
Volume: 14
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.19960140603

No coin nor oath required. For personal study only.

✦ Synopsis

Structures, energies and vibrational hquencies have been calculated for hollow cage clusters N28, B4N24, B12N16, and B16Nl2 with Td symmetry using ab initw quantum mechanical methods at the RHF/3-21G level. Each species is predicted to be both chemically and kinetically stable. Skeletal polyhedrons of all considered boron nitride hollow cage clusters are constructed from 5 and Smembered rings.

Keywords

Nitrogen cluster, boron nitride cluster, ab initio molecular orbital theory, fullerene

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