Dynamics and magnetic properties of NO molecules encapsulated in open-cage fullerene derivatives evidenced by low temperature heat capacity

Low-temperature heat capacity analyses for an NO-encapsulated fullerene derivative revealed (i) low-energy motion and (ii) strong magnetic anisotropy of the NO molecule due to its orbital angular momentum. The low-energy motion was attributed to reorientational motions of the NO molecules, in which only a small number (n similar to 0.04) of NO molecules were found to participate. The NO molecules were confirmed to be paramagnetic even at 1 K. Ab-initio calculation indicated that the magnetic properties of the NO unit strongly depended on its surroundings, allowing the conformation of the fullerene cage to be estimated.

Automated summary

Low-temperature heat capacity analysis of an NO-encapsulated fullerene derivative revealed low-energy reorientational motions and strong magnetic anisotropy of the NO molecule, with only a small number of NO molecules participating. The paramagnetic nature of the NO molecules was confirmed even at 1 K. Ab-initio calculations showed that the magnetic properties of the NO unit are highly dependent on its surroundings, allowing for the estimation of the conformation of the fullerene cage.