Magnetic molecules made of nitrogen or boron-doped fullerenes

By using density functional theory, we investigate the electronic structure of a fullerene C(60) molecule doped with a nitrogen atom on its surface. We find that the impurity is strongly bonded to the carbon cage and the C(60)N molecule has a large magnetic moment of 3.00 mu(B). We also study the adsorption of a boron atom on the fullerene. The bonding is not as strong but still provides a fairly stable structure. Most importantly, the C(60)B molecule possesses a magnetic moment of 0.99 mu(B). Both molecular magnets should be useful for the application in magnetic detection, quantum information, and spintronics. (C) 2008 American Institute of Physics.