jp0662395_si_001.pdf (71.52 kB)
Structural and Magnetic Properties of Gd3N@C80
journal contribution
posted on 2006-11-30, 00:00 authored by Jing Lu, Renat F. Sabirianov, Wai Ning Mei, Yi Gao, Chun-gang Duan, Xiaocheng ZengUsing 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 Gd3N@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, Gd3N@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.