Iron Endohedral-Doped Boron Fullerene: A Potential Single Molecular Device with Tunable Electronic and Magnetic Properties

We have theoretically performed that Fe endohedral-doped boron fullerene (B80) is a potential single molecular device with tunable electronic and magnetic properties. Both the energy gap and magnetic moment of the Fe endohedral-doped B-80 can be greatly tuned, simultaneously by changing the position of the Fe atom inside the hollow cage of B-80. In comparison with that of the Fe endohedral-doped B80 with Fe atom located at center-at, the energy gap decreases half and the magnetic moment decreases zero for the case of the Fe endohedral-doped B-80 with the Fe atom located at hexagon-in in the hollow cage. These fascinating finding imply that the Fe endohedral-doped B-80 with tunable electronic and magnetic properties ran be expected to be applicable As a single molecular device.