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发布时间：2019-03-09

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：SCIE、EI

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.