Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism
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© 2009 American Physical Society (APS). This is the accepted version of the following article: Krasheninnikov, A. V. & Lehtinen, P. O. & Foster, A. S. & Pyykkö, P. & Nieminen, Risto M. 2009. Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism. Physical Review Letters. Volume 102, Issue 12. 126807/1-4. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.102.126807, which has been published in final form at http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.126807.
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Date
2009
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Mcode
Degree programme
Language
en
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126807/1-4
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Physical Review Letters, Volume 102, Issue 12
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.Description
Keywords
graphene, transition metals, impurities
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Citation
Krasheninnikov, A. V. & Lehtinen, P. O. & Foster, A. S. & Pyykkö, P. & Nieminen, Risto M. 2009. Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism. Physical Review Letters. Volume 102, Issue 12. 126807/1-4. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.102.126807.