Embedding transition-metal atoms in graphene: Structure, bonding, and magnetism
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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4
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Physical Review Letters, Volume 102, issue 12, pp. 1-4
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
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Krasheninnikov, A V, Lehtinen, P O, Foster, A S, Pyykkö, P & Nieminen, R M 2009, 'Embedding transition-metal atoms in graphene: Structure, bonding, and magnetism', Physical Review Letters, vol. 102, no. 12, 126807, pp. 1-4. https://doi.org/10.1103/PhysRevLett.102.126807