Non-IPR endohedral fullerene Yb@C76: Density functional theory characterization

Tao Yang; Xiang Zhao; Qian Xu; Caihua Zhou; Ling He; Shigeru Nagase

doi:10.1039/c1jm12230d

Non-IPR endohedral fullerene Yb@C₇₆: Density functional theory characterization

Tao Yang
, Xiang Zhao
, Qian Xu
, Caihua Zhou
, Ling He
, Shigeru Nagase

School of Physics

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

38 Scopus citations

Abstract

With a combined methodology of quantum chemistry and statistical mechanics, two Yb@C₇₆ isomers are disclosed to possess novel fullerene structures which contain one pair of adjacent pentagons and are related by a single Stone-Wales transformation.

Original language	English
Pages (from-to)	12206-12209
Number of pages	4
Journal	Journal of Materials Chemistry
Volume	21
Issue number	33
DOIs	https://doi.org/10.1039/c1jm12230d
State	Published - 7 Sep 2011

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title = "Non-IPR endohedral fullerene Yb@C76: Density functional theory characterization",

abstract = "With a combined methodology of quantum chemistry and statistical mechanics, two Yb@C76 isomers are disclosed to possess novel fullerene structures which contain one pair of adjacent pentagons and are related by a single Stone-Wales transformation.",

author = "Tao Yang and Xiang Zhao and Qian Xu and Caihua Zhou and Ling He and Shigeru Nagase",

year = "2011",

month = sep,

day = "7",

doi = "10.1039/c1jm12230d",

language = "英语",

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issn = "0959-9428",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Non-IPR endohedral fullerene Yb@C76

T2 - Density functional theory characterization

AU - Yang, Tao

AU - Zhao, Xiang

AU - Xu, Qian

AU - Zhou, Caihua

AU - He, Ling

AU - Nagase, Shigeru

PY - 2011/9/7

Y1 - 2011/9/7

N2 - With a combined methodology of quantum chemistry and statistical mechanics, two Yb@C76 isomers are disclosed to possess novel fullerene structures which contain one pair of adjacent pentagons and are related by a single Stone-Wales transformation.

AB - With a combined methodology of quantum chemistry and statistical mechanics, two Yb@C76 isomers are disclosed to possess novel fullerene structures which contain one pair of adjacent pentagons and are related by a single Stone-Wales transformation.

UR - https://www.scopus.com/pages/publications/80051604882

U2 - 10.1039/c1jm12230d

DO - 10.1039/c1jm12230d

M3 - 文章

AN - SCOPUS:80051604882

SN - 0959-9428

VL - 21

SP - 12206

EP - 12209

JO - Journal of Materials Chemistry

JF - Journal of Materials Chemistry

IS - 33

ER -

Non-IPR endohedral fullerene Yb@C₇₆: Density functional theory characterization

Abstract

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