Author/Authors :
Zhang، نويسنده , , Junfeng and Li، نويسنده , , Fengyu and Miao، نويسنده , , Xiangyang and Zhao، نويسنده , , Jijun and Jing، نويسنده , , Long and Yang، نويسنده , , Guohui and Jia، نويسنده , , Xiangfu، نويسنده ,
Abstract :
The most stable structures of polyhydroxylated metallofullerene Gd@C82(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@C82 were proposed. The hydroxylated carbon atoms tend to enclose two opposite six-membered rings for the most stable Gd@C82(OH)12 and seven six-membered rings for the most stable Gd@C82(OH)24, respectively. The hydroxyl groups prefer to locate on para-position of the six-membered ring or meta-position of the five-membered ring.
