Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism
Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism
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DOI：
10.1103/physrevlett.102.126807
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发表时间：
2009-03-27
影响因子：
8.6
通讯作者：
Nieminen, R. M.
中科院分区：
文献类型：
--
作者：
Krasheninnikov, A. V.;Lehtinen, P. O.;Nieminen, R. M.
我们提出了一种密度泛函理论研究过渡金属原子（Sc-Zn， Pt和Au）嵌入在石墨烯片的单和双空位（SV和DV）中。我们发现，对于大多数金属，键合是强的，金属空位配合物表现出有趣的磁性行为。特别是，SV上的铁原子没有磁性，而Fe@DV配合物具有高磁矩。令人惊讶的是，SV处的Au和Cu原子是磁性的。化学键强度和磁矩都可以用一个简单的局部轨道图来理解，包括碳sp(2)杂化轨道和金属spd轨道。我们进一步计算了杂质-原子迁移的势垒，结果与现有的实验数据吻合得很好。我们在自旋电子学和纳米催化的背景下讨论了这种系统的实验实现。
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 sp(2) 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.