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We have applied density functional theory calculations to devise stable arrangements of chlorofluorofullerenes (CFFs). In the case of C60ClF and C60Cl2F2, an extensive isomer search shows that the most stable configurations are those with two halogens located on the corannulene-like structure. In general, 1,2-adduct is more stable than 1,4-adduct and 1,2 addition across 6–6 bonds is more stable than...
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