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Bridge structure for the graphene/Ni(111) system: A first principles study
Abstract
The structure of graphene on Ni(111) is studied with density functional theory (DFT). Six different structures, i.e., top-fcc, top-hcp, hcp-fcc, bridge-top, bridge-fcc, and bridge-hcp, were investigated. Bridge-top, bridge-fcc, and bridge-hcp are studied here. Top-fcc and hcp-fcc have been considered before, experimentally and theoretically, and regarded as energetically stable structures. The calculations employed the local density approximation (LDA) and the Perdew, Burke, and Ernzerhof (PBE) generalized-gradient approximation to DFT. The results showed that with PBE, none of the structures is stable at the experimentally relevant temperatures; with LDA, only bridge-top and top-fcc are stable. These findings suggest that it will be worthwhile to carry on new experimental studies to revisit the structural determination of the graphene/Ni(111) system, with special emphasis on testing whether bridge-top could exist by itself or coexist with other structures.
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Cited by
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Du, A., Ng, Y. H., Bell, N. J., Zhu, Z., Amal, R., & Smith, S. C. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz2002698 · Cited by 276
Growth of epitaxial graphene: Theory and experiment
Tetlow, H., Posthuma de Boer, J., Ford, I. J., Vvedensky, D. D., Coraux, J., & Kantorovich, L. (2014) · Physics Reports · doi:10.1016/j.physrep.2014.03.003 · Cited by 274
Graphene on Ni(111): Strong interaction and weak adsorption
Mittendorfer, F., Garhofer, A., Redinger, J., Klimeš, J., Harl, J., & Kresse, G. (2011) · Physical Review B · doi:10.1103/physrevb.84.201401 · Cited by 266
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Metadata
- Authors
- Fuentes-Cabrera, M., Baskes, M. I., Melechko, A. V., & Simpson, M. L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2008-01-04
- Volume
- 77
- Issue
- 3
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2007806333
- Cited by
- 175
- References
- 0
- FWCI
- 6.06
- Type
- journal article
- Language
- en
- Open access
- closed
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- Fuentes-Cabrera, M., Baskes, M. I., Melechko, A. V., & Simpson, M. L. (2008). Bridge structure for the graphene/Ni(111) system: A first principles study. Physical Review B. https://doi.org/10.1103/physrevb.77.035405
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