Theoretical study of passivated small fullerenes C24X4 (XN, P, As) and their isoelectronic equivalents (BN)12X4

Efthimios Kaxiras, Koblar Jackson, Mark R. Pederson

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26 Scopus citations

Abstract

We present a first-principles theoretical study of complexes formed by combination of C rings and group-V atoms, which are the passivated analogs of the C28 fullerene. We study structural and electronic properties of C24X4 clusters, with XN, P, As, in comparison to C28 and C28H4. All clusters with group-V atoms are predicted to be stable and chemically passive, with large HOMO-LUMO gaps. The conditions under which these clusters may be formed experimentally are considered. We also study the (BN)12N4 cluster, in isoelectronic equivalent of C28N4, and find a particularly stable and chemically passive isomer.

Original languageEnglish
Pages (from-to)448-453
Number of pages6
JournalChemical Physics Letters
Volume225
Issue number4-6
DOIs
StatePublished - Aug 5 1994
Externally publishedYes

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