Magnetic Moment Enhancement for Mn7 Cluster on Graphene

Journal Article · Thu Aug 21 00:00:00 EDT 2014 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp504329c· OSTI ID:1166714

Liu, Xiaojie ^[1]; Wang, Cai-Zhuang ^[1]; Lin, Hai-Qing ^[2]; Ho, Kai-Ming ^[1]

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1. Ames Laboratory
2. Beijing Computational Science Research Center

Mn7 cluster on graphene with different structural motifs and magnetic orders are investigated systematically by first-principles calculations. The calculations show that Mn7 on graphene prefers a two-layer motif and exhibits a ferrimagnetic coupling. The magnetic moment of the Mn7 cluster increases from 5.0 μB at its free-standing state to about 6.0 μB upon adsorption on graphene. Mn7 cluster also induces about 0.3 μB of magnetic moment in the graphene layer, leading to an overall enhancement of 1.3 μB magnetic moment for Mn7 on graphene. Detail electron transfer and bonding analysis have been carried out to investigate the origin of the magnetic enhancement.

• Research Organization: Ames Lab., Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC02-07CH11358
• OSTI ID: 1166714
• Report Number(s): IS-J 8453
• Journal Information: Journal of Physical Chemistry. C, Vol. 118, Issue 33; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Magnetic Phenomena