Structural and Electronic Properties of Gd@C₆₀: All-Electron Relativistic Total-Energy Study

Authors

Jing Lu, University of Nebraska-Lincoln
Wai-Ning Mei, University of Nebraska-LincolnFollow
Yi Gao, University of Nebraska-LincolnFollow
Xiao Cheng Zeng, University of Nebraska-LincolnFollow
Mingwei Jing, Peking University
Guangping Li, University of Nebraska-Lincoln
Renat F. Sabirianov, University of Nebraska-LincolnFollow
Zhengxiang Gao, Peking University
Liping You, Peking University
Jun Xu, Peking University
Dapeng Yu, Peking University
Hengqiang Ye, Peking University

Date of this Version

7-3-2006

Citation

Chemical Physics Letters (July 3, 2006) 425(1-3): 82-84. DOI: 10.1016/j.cplett.2006.04.098.

Comments

Copyright © 2006 Elsevier B.V. Used by permission. http://www.sciencedirect.com/science/journal/00092614

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.