Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2010-05-26

Journal: CHEMICAL PHYSICS LETTERS

Included Journals: SCIE、EI

Volume: 492

Issue: 1-3

Page Number: 68-70

ISSN: 0009-2614

Abstract: 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.