Embedding transition-metal atoms in graphene: Structure, bonding, and magnetism

A. V. Krasheninnikov, P.O. Lehtinen, A. S. Foster, P. Pyykkö, R. M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

We present a density-functional-theory study of transition-metal atoms (Sc–Zn, Pt, and Au) embedded in single and double vacancies (SV and DV) in a graphene sheet. We show that for most metals, the bonding is strong and the metal-vacancy complexes exhibit interesting magnetic behavior. In particular, an Fe atom on a SV is not magnetic, while the Fe@DV complex has a high magnetic moment. Surprisingly, Au and Cu atoms at SV are magnetic. Both bond strengths and magnetic moments can be understood within a simple local-orbital picture, involving carbon sp2 hybrids and the metal spd orbitals. We further calculate the barriers for impurity-atom migration, and they agree well with available experimental data. We discuss the experimental realization of such systems in the context of spintronics and nanocatalysis.
Original languageEnglish
Article number126807
Pages (from-to)1-4
Number of pages4
JournalPhysical Review Letters
Volume102
Issue number12
DOIs
Publication statusPublished - 2009
MoE publication typeA1 Journal article-refereed

Keywords

  • graphene
  • impurities
  • transition metal

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