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Among all the 4478 classical isomers of C66, C66(Cs:0060) with the lowest number of pentagon–pentagon fusions was predicted to be the most stable isomer, followed by isomers C66(C2v:0011) and C66(C2:0083). 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...
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