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First Principle Calculations Applied to Molecular Magnetism

✍ Scribed by Jens Kortus; Carlo Massobrio; Marc Drillon

Publisher
John Wiley and Sons
Year
2006
Weight
8 KB
Volume
37
Category
Article
ISSN
0931-7597

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✍ Qun Jing; Hai-Bin Cao; Gui-Xian Ge; Yuan Xu Wang; Hong-Xia Yan; Zi-Ying Zhang; Y πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 225 KB

## 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 gian