Ni @ B 80 : A single molecular magnetic switch

We theoretically performed that the magnetic moment of Ni-encapsulated ${\text{B}}_{80}$ $\left(\text{Ni}@{\text{B}}_{80}\right)$ can be greatly tuned by changing the position of Ni atom inside the hollow cage of ${\text{B}}_{80}$ . There are three stable configurations of $\text{Ni}@{\text{B}}_{80}$ with Ni atom located at center, pentagon, and hexagonal-in, respectively. Compared with that of $\text{Ni}@{\text{B}}_{80}$ with Ni atom located at center, all the magnetic moments of $\text{Ni}@{\text{B}}_{80}$ ’s with Ni atom located at pentagon and hexagon-in in the hollow cage of ${\text{B}}_{80}$ are zero. These fascinating findings imply that $\text{Ni}@{\text{B}}_{80}$ may be a promising candidate for single molecular magnetic switch.