Reversible ultrafast spin switching on Ni@B endohedral fullerene.

We present the configurations and stability of the endohedral metallofullerene Ni@B by using strict and elaborate geometric modeling. The ultrafast spin switching on Ni@B is explored through ab initio calculations. It is shown that there are three stable configurations of Ni@B endohedral fullerene with the encaged Ni atom located at different sites. The ultrafast spin switching on Ni@Bvia Λ processes can be achieved through at least eight paths with different laser pulses. Among them, the fastest one can be accomplished within 100 fs. In particular, it is found that all the spin-switching processes achieved on the H-type structure are reversible with the use of the same or different laser pulses. Considering the obtained high fidelities of these switching processes, the present theoretical prediction could lead to promising applications in the design of integrated spin-logic devices through appropriate spin manipulation in endohedral boron fullerenes.