Stability and structure of C sub 12 B sub 24 N sub 24 : A hybrid analogue of buckminsterfullerene

Journal Article · Wed Jan 22 04:00:00 EST 1992 · Inorganic Chemistry; (United States)

DOI:https://doi.org/10.1021/ic00028a002· OSTI ID:7047030

Bowser, J R; Jelski, D A ^[1]; George, T F ^[2]

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1. State Univ. of New York, Fredonia (United States)
2. Washington State Univ., Pullman (United States)

The 60-vertex, truncated icosahedral cluster system known as buckminsterfullerene (buckyball, C{sub 60}), has attracted increased attention following recent reports of its laboratory-scale synthesis. Various efforts to add heteroatoms (especially nucleophiles) to the periphery of C{sub 60} frameworks have been successful, and possible structures for hydrogenated species have been discussed. Since for any fullerene structure there are exactly 12 pentagons, it should be possible to substitute all but 12 carbons of C{sub 60} with alternating boron and nitrogen atoms. The resulting cluster would have the molecular formula C{sub 12}B{sub 24}N{sub 24}, with six C-C, 12 C-B, 12 C-N, and 60 B-N nearest-neighbor interactions. Detailed quantum calculations for a range of BN-substituted buckyball analogues are in progress. However, to estimate the stability of C{sub 12}B{sub 24}N{sub 24}, the authors have carried out a simple Hueckel calculation of the type used by Haymet to predict the stability of C{sub 60} itself.

• OSTI ID: 7047030
• Journal Information: Inorganic Chemistry; (United States), Journal Name: Inorganic Chemistry; (United States) Vol. 31:2; ISSN 0020-1669; ISSN INOCA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BORON COMPOUNDS
CARBON
DATA
ELEMENTS
ENERGY
FULLERENES
INFORMATION
MECHANICS
MOLECULAR STRUCTURE
NONMETALS
NUMERICAL DATA
ORGANIC BORON COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
QUANTUM MECHANICS
STABILITY
THEORETICAL DATA