Large gadolinium nitride cluster encapsulated inside a Non-IPR carbon cage: A theoretical characterization on Gd3N@C78

Tao Yang; Xiang Zhao; Le Sheng Li; Jia Jia Zheng; Wei Yin Gao

doi:10.1002/cphc.201100767

Large gadolinium nitride cluster encapsulated inside a Non-IPR carbon cage: A theoretical characterization on Gd₃N@C₇₈

Tao Yang
, Xiang Zhao
, Le Sheng Li
, Jia Jia Zheng
, Wei Yin Gao

School of Physics

Xi'an Jiaotong University

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

12 Scopus citations

Abstract

Endohedral metallofullerenes: Density functional theory studies reveal that the smallest gadolinium nitride cluster fullerene, Gd₃N@C ₂(22010)-C₇₈, not only possesses a high kinetic stability but also a high thermodynamic stability. Further investigations on the electronic structure, properties and IR vibrational frequencies expose the important covalent interaction between the metal cluster and the carbon cage.

Original language	English
Pages (from-to)	449-452
Number of pages	4
Journal	ChemPhysChem
Volume	13
Issue number	2
DOIs	https://doi.org/10.1002/cphc.201100767
State	Published - Feb 2012

Keywords

density functional calculations
electronic structure
fullerenes
gadolinium
thermodynamic stability

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10.1002/cphc.201100767

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title = "Large gadolinium nitride cluster encapsulated inside a Non-IPR carbon cage: A theoretical characterization on Gd3N@C78",

abstract = "Endohedral metallofullerenes: Density functional theory studies reveal that the smallest gadolinium nitride cluster fullerene, Gd3N@C 2(22010)-C78, not only possesses a high kinetic stability but also a high thermodynamic stability. Further investigations on the electronic structure, properties and IR vibrational frequencies expose the important covalent interaction between the metal cluster and the carbon cage.",

keywords = "density functional calculations, electronic structure, fullerenes, gadolinium, thermodynamic stability",

author = "Tao Yang and Xiang Zhao and Li, \{Le Sheng\} and Zheng, \{Jia Jia\} and Gao, \{Wei Yin\}",

year = "2012",

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doi = "10.1002/cphc.201100767",

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AU - Yang, Tao

AU - Zhao, Xiang

AU - Li, Le Sheng

AU - Zheng, Jia Jia

AU - Gao, Wei Yin

PY - 2012/2

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N2 - Endohedral metallofullerenes: Density functional theory studies reveal that the smallest gadolinium nitride cluster fullerene, Gd3N@C 2(22010)-C78, not only possesses a high kinetic stability but also a high thermodynamic stability. Further investigations on the electronic structure, properties and IR vibrational frequencies expose the important covalent interaction between the metal cluster and the carbon cage.

AB - Endohedral metallofullerenes: Density functional theory studies reveal that the smallest gadolinium nitride cluster fullerene, Gd3N@C 2(22010)-C78, not only possesses a high kinetic stability but also a high thermodynamic stability. Further investigations on the electronic structure, properties and IR vibrational frequencies expose the important covalent interaction between the metal cluster and the carbon cage.

KW - density functional calculations

KW - electronic structure

KW - fullerenes

KW - gadolinium

KW - thermodynamic stability

UR - https://www.scopus.com/pages/publications/84863012498

U2 - 10.1002/cphc.201100767

DO - 10.1002/cphc.201100767

M3 - 文章

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ER -

Large gadolinium nitride cluster encapsulated inside a Non-IPR carbon cage: A theoretical characterization on Gd₃N@C₇₈

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Keywords

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