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Magnetic Properties of Single Transition-Metal Atom Absorbed Graphdiyne and Graphyne Sheet from DFT+U Calculations
Open accessAbstract
The electronic and magnetic properties of single 3d transition-metal (TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using density functional theory (DFT). It is found that the electronic structures of TM-GDY/GY are sensitive to the value of the on-site Coulomb energy for the TM 3d orbital. It is crucial to use DFT+U method and accurately account for the electron correlation in the calculations. By using linear response method, we are able to determine the U eff value for all TM adatom. We find that the adsorption of TM atom not only efficiently modulates the electronic structures of GDY/GY system but also introduces excellent magnetic properties, such as spin-polarized half-semiconductor. Such modulation originates from the charge transfer between TM adatom and GDY/GY sheet as well as the electron redistribution of the TM intra-atomic s, p, and d orbitals. Our results indicate that the TM adsorbed GDY/GY are excellent candidates for spintronics.
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Citations
Cites
Experimental observation of the quantum Hall effect and Berry's phase in graphene
Zhang, Y., Tan, Y.-W., Stormer, H. L., & Kim, P. (2005) · Nature · doi:10.1038/nature04235 · Cited by 13,435
Cited by
Graphdiyne and graphyne: from theoretical predictions to practical construction
Li, Y., Xu, L., Liu, H., & Li, Y. (2014) · Chemical Society Reviews · doi:10.1039/c3cs60388a · Cited by 1,162
Anchoring zero valence single atoms of nickel and iron on graphdiyne for hydrogen evolution
Xue, Y., Huang, B., Yi, Y., Guo, Y., Zuo, Z., Li, Y., Jia, Z., Liu, H., & Li, Y. (2018) · Nature Communications · doi:10.1038/s41467-018-03896-4 · Cited by 1,011
He, T., Matta, S. K., Will, G., & Du, A. (2019) · Small Methods · doi:10.1002/smtd.201800419 · Cited by 267
Metadata
- Authors
- He, J., Ma, S. Y., Zhou, P., Zhang, C. X., He, C., & Sun, L. Z.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-12-11
- Volume
- 116
- Issue
- 50
- Pages
- 26313-26321
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W1595200534
- Cited by
- 310
- References
- 1
- FWCI
- 4.34
- Type
- journal article
- Language
- en
- Open access
- green
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