Giant magnetic moment of the core-shell Co13@Mn20 clusters: first-principles calculations.

ABSTRACT

The core-shell clusters Co(13)@TM(20) with TM = Mn, Fe, Co, and Ni are investigated within first-principles simulations in the framework of density-functional theory. Huge magnetic moments have been found in the Co(13)@TM(20) clusters especially for the Co(13)@Mn(20) cluster with a giant magnetic moment of 113 µ(B). The large magnetic moments are mainly due to the special core-shell structure and the weak interaction between the TM and other atoms.