Structural and magnetic properties of Gd3N@C80

Jing Lu, Renat F. Sabirianov, Wai Ning Mei, Yi Gao, Chun Gang Duan, Xiaocheng Zeng

Research output: Contribution to journalArticlepeer-review

53 Scopus citations


Using relativistic and on-site correlation-corrected density functional theory, we have investigated the structural and magnetic properties of recently synthesized Gd3N@C80. The most stable structure of Gd 3N@C80 has the three magnetic Gd ions pointing to the centers of hexagons in C80. The magnetic ground state of this structure has the three coplanar spins (S = 7/2) offset by 120° angles. At the same time, the state with the highest multiplicity, where all the spins are parallel aligned, is found only about 4.5 meV higher in energy. Therefore, at room temperature, we expect Gd3N@C80 to be paramagnetic with the spin fluctuating between different multiplicities. As a result, Gd 3N@C80 may exhibit greater proton relaxivity than Gd@C60 and Gd@C82 and serve as a possible candidate for the next generation of commercially available magnetic resonance imaging contrast agents.

Original languageEnglish (US)
Pages (from-to)23637-23640
Number of pages4
JournalJournal of Physical Chemistry B
Issue number47
StatePublished - Nov 30 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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