Computational Studies On Some Plausible Structures Of The Hydrides And Oxyhydrides Of [36-D6h] Fullerene

Abstract

Fullerenes, the highly symmetric molecular carbon clusters, have been in the limelight of scientific research since their discovery by Kroto and coworkers [1]. The focus of experimental and theoretical studies has centered on C60 and, to a lesser extent, on C70. A few larger counterparts have also been characterized [2]. It is generally believed that the cage compounds with adjacent pentagons are unstable (the so-called 'isolated pentagon rule': IPR) [3]. The smallest possible fullerene which satisfies the IPR is C60. Fullerenes smaller than C60 will necessarily have pentagons fused side by side and hence they are predicted to be unstable. While violations of the isolated pentagon rule have been suggested [4], the inability to achieve macroscopic synthesis of smaller fullerenes seemed to be in accord with their predicted instability. In a dramatic development, Zettl and coworkers [5] reported the synthesis and purification of C36. Their achievement led to increased activity in elucidating the properties of C36, both experimentally and theoretically.