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The carbon cages composed of pentagons and heptagons (F5F7 isomers) are the analogs of fullerenes composed of pentagons and hexagons (F5F6 isomers). To provide insight into the structures and stability of the hydrides of F5F6 and F5F7 isomers, systematical density functional theory calculations are performed on all the 1,812 F5F6–C60H60 and 56 F5F7–C60H60. The calculated results demonstrate that the...
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