Di-lanthanide encapsulated into large fullerene C100: A DFT survey

Tao Yang; Xiang Zhao; Shigeru Nagase

doi:10.1039/c0cp01840f

Di-lanthanide encapsulated into large fullerene C₁₀₀: A DFT survey

Tao Yang
, Xiang Zhao
, Shigeru Nagase

School of Physics

Xi'an Jiaotong University
National Institutes of Natural Sciences - Institute for Molecular Science

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

40 Scopus citations

Abstract

Quantum chemical calculations combined with statistical thermodynamic computations expose the electronic structure and high thermodynamic stability of Dy₂@C₁₀₀, a D₅-symmetric endohedral metallofullerene.

Original language	English
Pages (from-to)	5034-5037
Number of pages	4
Journal	Physical Chemistry Chemical Physics
Volume	13
Issue number	11
DOIs	https://doi.org/10.1039/c0cp01840f
State	Published - 21 Mar 2011

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title = "Di-lanthanide encapsulated into large fullerene C100: A DFT survey",

abstract = "Quantum chemical calculations combined with statistical thermodynamic computations expose the electronic structure and high thermodynamic stability of Dy2@C100, a D5-symmetric endohedral metallofullerene.",

author = "Tao Yang and Xiang Zhao and Shigeru Nagase",

year = "2011",

month = mar,

day = "21",

doi = "10.1039/c0cp01840f",

language = "英语",

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journal = "Physical Chemistry Chemical Physics",

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publisher = "Royal Society of Chemistry",

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T2 - A DFT survey

AU - Yang, Tao

AU - Zhao, Xiang

AU - Nagase, Shigeru

PY - 2011/3/21

Y1 - 2011/3/21

N2 - Quantum chemical calculations combined with statistical thermodynamic computations expose the electronic structure and high thermodynamic stability of Dy2@C100, a D5-symmetric endohedral metallofullerene.

AB - Quantum chemical calculations combined with statistical thermodynamic computations expose the electronic structure and high thermodynamic stability of Dy2@C100, a D5-symmetric endohedral metallofullerene.

UR - https://www.scopus.com/pages/publications/79952148067

U2 - 10.1039/c0cp01840f

DO - 10.1039/c0cp01840f

M3 - 文章

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SN - 1463-9076

VL - 13

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EP - 5037

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 11

ER -

Di-lanthanide encapsulated into large fullerene C₁₀₀: A DFT survey

Abstract

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