Structural and electronic properties of Gd@C60: All-electron relativistic total-energy study

Jing Lu, W. N. Mei, Yi Gao, Xiaocheng Zeng, Mingwei Jing, Guangping Li, Renat Sabirianov, Zhengxiang Gao, Liping You, Jun Xu, Dapeng Yu, Hengqiang Ye

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

Water soluble Gd-based metallofullerenes have potential application as magnetic resonance imaging contrast agent due to its higher proton relaxivities and lower toxicity. In this Letter, we have investigated the structural and electronic properties of Gd@C60, which is the most abundantly produced Gd-based metallofullerene in carbon arc process, by using all-electron relativistic density functional theory. It is found that the Gd3+ ion is bonded to a hexagonal ring of C60 by electrostatic interaction. The total spin multiplicity of Gd@C60 is S = 7. The Gd atomic orbitals are hybridized with the C60 molecular orbitals.

Original languageEnglish (US)
Pages (from-to)82-84
Number of pages3
JournalChemical Physics Letters
Volume425
Issue number1-3
DOIs
StatePublished - Jul 3 2006

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carbon arcs
Molecular orbitals
Magnetic resonance
Coulomb interactions
toxicity
Electronic properties
Contrast Media
Density functional theory
Carrier concentration
Toxicity
magnetic resonance
Protons
Structural properties
molecular orbitals
Carbon
Ions
electrostatics
density functional theory
Imaging techniques
orbitals

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Structural and electronic properties of Gd@C60 : All-electron relativistic total-energy study. / Lu, Jing; Mei, W. N.; Gao, Yi; Zeng, Xiaocheng; Jing, Mingwei; Li, Guangping; Sabirianov, Renat; Gao, Zhengxiang; You, Liping; Xu, Jun; Yu, Dapeng; Ye, Hengqiang.

In: Chemical Physics Letters, Vol. 425, No. 1-3, 03.07.2006, p. 82-84.

Research output: Contribution to journalArticle

Lu, Jing ; Mei, W. N. ; Gao, Yi ; Zeng, Xiaocheng ; Jing, Mingwei ; Li, Guangping ; Sabirianov, Renat ; Gao, Zhengxiang ; You, Liping ; Xu, Jun ; Yu, Dapeng ; Ye, Hengqiang. / Structural and electronic properties of Gd@C60 : All-electron relativistic total-energy study. In: Chemical Physics Letters. 2006 ; Vol. 425, No. 1-3. pp. 82-84.
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AU - Jing, Mingwei

AU - Li, Guangping

AU - Sabirianov, Renat

AU - Gao, Zhengxiang

AU - You, Liping

AU - Xu, Jun

AU - Yu, Dapeng

AU - Ye, Hengqiang

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