Abstract:
The smallest possible fullerene, C20, has other isomers of competing energy and the relative stability order has been controversial. In the present work, ring, bowl and cage structures of C20 are optimized at Hartree-Fock, MP2 and DFT/B3LYP levels using D95V(d,p) and cc-pVDZ basis sets. Energetics of hydrogenation of the cage structure (C2) and bowl structure of C20 to yield C20112 isomers and completely hydrogenated perhydrofullerene C20H20 are also studied. Preliminary studies in C24 are also reported
