Structures and magnetic properties of Fe clusters on graphene

Xiaojie Liu, Cai-Zhuang Wang, Hai-Qing Lin, Myron Hupalo, Patricia A. Thiel, Kai-Ming Ho, and Michael C. Tringides
Phys. Rev. B 90, 155444 – Published 27 October 2014

Abstract

Adsorption of Fe atom and Fen (n=27) clusters on graphene was studied by first-principles calculation and chemical bonding analysis. Various adsorption configurations, i.e., Fe clusters placed at different lateral positions and with different orientations with respect to the graphene lattice, have been optimized to locate the ground-state geometry of the Fe clusters on graphene. The calculation shows that Fe on graphene prefers a three-dimensional growth mode with a critical size of two atoms. The calculation also shows that Fen clusters on graphene exhibit ferromagnetic order and large magnetic moment. However, due to charge redistribution caused by the interaction with graphene, some Fen clusters on graphene have smaller magnetic moments compared to the corresponding free-standing clusters. Adsorption of Fen clusters also induces magnetic moments in graphene, and the induced magnetic moment on each carbon atom in graphene is correlated with the distortion of the graphene lattice.

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  • Received 11 June 2014
  • Revised 1 October 2014

DOI:https://doi.org/10.1103/PhysRevB.90.155444

©2014 American Physical Society

Authors & Affiliations

Xiaojie Liu1,2, Cai-Zhuang Wang2,*, Hai-Qing Lin1,†, Myron Hupalo2, Patricia A. Thiel3, Kai-Ming Ho2, and Michael C. Tringides2

  • 1Beijing Computational Science Research Center, Beijing 100084, China
  • 2Ames Laboratory, U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
  • 3Ames Laboratory, U.S. Department of Energy, Department of Chemistry and Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA

  • *wangcz@ameslab.gov
  • haiqing0@csrc.ac.cn

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Issue

Vol. 90, Iss. 15 — 15 October 2014

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