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

✍ Scribed by Efthimios Kaxiras; Koblar Jackson; Mark R. Pederson

• Book ID: 103036642
• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 625 KB
• Volume: 225
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)87110-8

✦ Synopsis

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 Crs fullerene. We study structural and electronic properties of &X4 clusters, with X=N, P, As, in comparison to Css and C2sH4. All clusters with group-V atoms are predicted to be stable and chemically passive, with large HOMO-LUMO Raps. The conditions under which these clusters may be formed experimentally are considered. We also study the (BN) t2N4 cluster, an isoelectronic equivalent of CzsN4, and find a particularly stable and chemically passive isomer.

' The structure of this cluster was first discussed by Rroto [ 3 1.