Document Type


Original Publication Date


Journal/Book/Conference Title

Physical Review B





DOI of Original Publication



Originally published by the American Physical Society at:

Date of Submission

April 2015


It is shown that Gd3N@C80 is a highly magnetic and very stable motif that allows enhanced contrast magnetic resonance imaging and electric dipole moment with potential for cancer treatment. Using a synergistic approach combining Stern-Gerlach experiments in beams and first-principles electronic structure studies, it is demonstrated that an isolated Gd3N has a ground state spin moment of 23μBfollowed by a noncollinear state of 17.2μB only 88meV above the ground state. The large moment is largely due to localized f electrons. As a Gd3N is embedded inside a C80 cage, the localized felectrons maintain the magnetic character while the hybridization between the s, d states of isolated Gd3N and p states of C80 leads to a strongly bound motif with an interaction energy of 13.63eV and a large highest-occupied-molecular-orbital–lowest-unoccupied-molecular-orbital gap of 1.48eV. Gd3N@C80 is further shown to possess two isomers corresponding to the location of the N atom on either side of the Gd3 triangle with an appreciable electric dipole moment and a low barrier of 91meVfor transition between them offering potential for a fluctuating dipole.


Qian, M., Ong, S.V., Khanna, S.N., et al. Magnetic endohedral metallofullerenes with floppy interiors. Physical Review B, 75, 104424 (2007). Copyright © 2007 American Physical Society.

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