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The most stable structures of polyhydroxylated metallofullerene Gd@C 82 (OH) x (x=1–24) were investigated using density functional theory calculations. After examining a number of structural isomers, some rules about the locations of hydroxyl groups on the endohedral fullerene cage of Gd@C 82 were proposed. The hydroxylated carbon atoms tend to enclose two opposite six-membered...
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