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Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C-82(OH)(x) (x=1-24) from density function theory
Zhang, JF; Li, FY; Miao, XY; Zhao, JJ; Jing, L; Yang, GH; Jia, XF
2010
发表期刊CHEMICAL PHYSICS LETTERS
卷号492期号:1-3页码:#REF!
通讯作者Zhang, JF (reprint author), Shanxi Normal Univ, Sch Phys & Informat Engn, Linfen 041004, Peoples R China.
文章类型Article
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.
学科领域Chemistry; Physics
DOI10.1016/j.cplett.2010.04.007
收录类别SCI
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000277717300014
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/225909
专题多学科研究中心
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GB/T 7714
Zhang, JF,Li, FY,Miao, XY,et al. Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C-82(OH)(x) (x=1-24) from density function theory[J]. CHEMICAL PHYSICS LETTERS,2010,492(1-3):#REF!.
APA Zhang, JF.,Li, FY.,Miao, XY.,Zhao, JJ.,Jing, L.,...&Jia, XF.(2010).Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C-82(OH)(x) (x=1-24) from density function theory.CHEMICAL PHYSICS LETTERS,492(1-3),#REF!.
MLA Zhang, JF,et al."Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C-82(OH)(x) (x=1-24) from density function theory".CHEMICAL PHYSICS LETTERS 492.1-3(2010):#REF!.
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