1.
J Comput Chem
; 32(11): 2474-8, 2011 Aug.
Artigo
em Inglês
| MEDLINE
| ID: mdl-21590780
RESUMO
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.