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

Qun Jing; Hai-Bin Cao; Gui-Xian Ge; Yuan Xu Wang; Hong-Xia Yan; Zi-Ying Zhang; Yun-Hu Liu

doi:10.1002/jcc.21831

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

J Comput Chem. 2011 Aug;32(11):2474-8. doi: 10.1002/jcc.21831. Epub 2011 May 17.

Authors

Qun Jing¹, Hai-Bin Cao, Gui-Xian Ge, Yuan Xu Wang, Hong-Xia Yan, Zi-Ying Zhang, Yun-Hu Liu

Affiliation

¹ Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, People's Republic of China.

PMID: 21590780
DOI: 10.1002/jcc.21831

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.