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Giant magnetic moment of the core‐shell Co 13 @Mn 20 clusters: First‐principles calculations
Author(s) -
Jing Qun,
Cao HaiBin,
Ge GuiXian,
Wang Yuan Xu,
Yan HongXia,
Zhang ZiYing,
Liu YunHu
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21831
Subject(s) - magnetic moment , cluster (spacecraft) , shell (structure) , density functional theory , core (optical fiber) , moment (physics) , atomic physics , physics , chemistry , condensed matter physics , materials science , computational chemistry , quantum mechanics , computer science , composite material , programming language , optics
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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
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