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

The core‐shell clusters Co13@TM20 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 Co13@TM20 clusters especially for the Co13@Mn20 cluster with a giant magnetic moment of 113 μB. The large magnetic moments are mainly due to the special core‐shell structure and the weak interaction between the TM and other atoms. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011