Document Type
Article
Original Publication Date
2007
Journal/Book/Conference Title
Physical Review B
Volume
75
Issue
10
DOI of Original Publication
10.1103/PhysRevB.75.104424
Date of Submission
April 2015
Abstract
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.
Rights
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.
Is Part Of
VCU Physics Publications
Comments
Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.75.104424