Abstract
Among all the 4478 classical isomers of C66, C66(C s :0060) with the lowest number of pentagon–pentagon fusions was predicted to be the most stable isomer, followed by isomers C66(C 2v :0011) and C66(C 2:0083). The infrared spectra and aromaticity of the most stable isomers were predicted. The relative stabilities of C66 isomers change with charges or doping of metals. The structures and relative stabilities of the most stable metallofullerenes were delineated and compared with experiment. Sc2@C66(C 2:0083) was predicted to be the most stable metallofullerene, although Sc2@C66(C 2v :0011) was observed. Charge-transfer from Sc2 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.
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Acknowledgments
Wei Quan Tian acknowledges the start-up fund received from Jilin University. This study is supported by the National Nature Science Foundation of China (20473031), and the State Key Laboratory of Supramolecular Structure and Materials, Jilin University, China.
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Cui, YH., Tian, W.Q., Feng, JK. et al. Structures, stabilities, aromaticity, and electronic properties of C66 fullerene isomers, anions (C66 2−, C66 4−, C66 6−), and metallofullerenes (Sc2@C66). J Nanopart Res 12, 429–438 (2010). https://doi.org/10.1007/s11051-009-9651-9
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DOI: https://doi.org/10.1007/s11051-009-9651-9