Structures, stabilities, aromaticity, and electronic properties of C-66 fullerene isomers, anions (C-66(2-), C-66(4-), C-66(6-)), and metallofullerenes (Sc-2@C-66)

摘要

Among all the 4478 classical isomers of C-66, C-66(C-s:0060) with the lowest number of pentagon-pentagon fusions was predicted to be the most stable isomer, followed by isomers C-66(C-2v:0011) and C-66(C-2:0083). The infrared spectra and aromaticity of the most stable isomers were predicted. The relative stabilities of C-66 isomers change with charges or doping of metals. The structures and relative stabilities of the most stable metallofullerenes were delineated and compared with experiment. Sc-2@C-66(C-2:0083) was predicted to be the most stable metallofullerene, although Sc-2@C-66(C-2v:0011) was observed. Charge-transfer from Sc-2 to the fused pentagons and the bonding between these two moieties significantly decrease the strain energies caused by the pair of fused pentagons thereby stabilizing the fullerene cage.