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Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism
Open accessAbstract
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.
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Two-dimensional gas of massless Dirac fermions in graphene
Novoselov, K. S., Geim, A. K., Morozov, S. V., Jiang, D., Katsnelson, M. I., Grigorieva, I. V., Dubonos, S. V., & Firsov, A. A. (2005) · Nature · doi:10.1038/nature04233 · Cited by 21,611
Cited by
Georgakilas, V., Perman, J. A., Tucek, J., & Zboril, R. (2015) · Chemical Reviews · doi:10.1021/cr500304f · Cited by 2,147
Single atom electrocatalysts supported on graphene or graphene-like carbons
Fei, H., Dong, J., Chen, D., Hu, T., Duan, X., Shakir, I., Huang, Y., & Duan, X. (2019) · Chemical Society Reviews · doi:10.1039/c9cs00422j · Cited by 673
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Metadata
- Authors
- Krasheninnikov, A. V., Lehtinen, P. O., Foster, A. S., Pyykkö, P., & Nieminen, R. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-03-26
- Volume
- 102
- Issue
- 12
- Pages
- 126807-126807
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2077878554
- Cited by
- 1,133
- References
- 5
- FWCI
- 27.91
- Type
- journal article
- Language
- en
- Open access
- green
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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. https://doi.org/10.1103/physrevlett.102.126807
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