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论文类型： 期刊论文

发表时间： 2010-05-26

发表刊物： CHEMICAL PHYSICS LETTERS

收录刊物： EI、SCIE

卷号： 492

期号： 1-3

页面范围： 68-70

ISSN号： 0009-2614

摘要： 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 rings for the most stable Gd@C-82(OH)(12) and seven six-membered rings for the most stable Gd@C-82(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. (C) 2010 Elsevier B.V. All rights reserved.