Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C82(OH)x (x = 1-24) from density function theory

Junfeng Zhang; Fengyu Li; Xiangyang Miao; Jijun Zhao; Long Jing; Guohui Yang; Xiangfu Jia

doi:10.1016/j.cplett.2010.04.007

Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C₈₂(OH)_x (x = 1-24) from density function theory

Junfeng Zhang^*
, Fengyu Li
, Xiangyang Miao
, Jijun Zhao
, Long Jing
, Guohui Yang
, Xiangfu Jia

^*Corresponding author for this work

Shanxi Normal University
Dalian University of Technology
CAS - Institute of High Energy Physics

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

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.

Original language	English
Pages (from-to)	68-70
Number of pages	3
Journal	Chemical Physics Letters
Volume	492
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.04.007
State	Published - 26 May 2010
Externally published	Yes

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title = "Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C82(OH)x (x = 1-24) from density function theory",

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.",

author = "Junfeng Zhang and Fengyu Li and Xiangyang Miao and Jijun Zhao and Long Jing and Guohui Yang and Xiangfu Jia",

year = "2010",

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T1 - Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C82(OH)x (x = 1-24) from density function theory

AU - Zhang, Junfeng

AU - Li, Fengyu

AU - Miao, Xiangyang

AU - Zhao, Jijun

AU - Jing, Long

AU - Yang, Guohui

AU - Jia, Xiangfu

PY - 2010/5/26

Y1 - 2010/5/26

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/77953291042

U2 - 10.1016/j.cplett.2010.04.007

DO - 10.1016/j.cplett.2010.04.007

M3 - 文章

AN - SCOPUS:77953291042

SN - 0009-2614

VL - 492

SP - 68

EP - 70

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Most stable structures of polyhydroxylated endohedral metallofullerene Gd@C₈₂(OH)_x (x = 1-24) from density function theory

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