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Stability of carbon nitride solids
Abstract
An ab initio variable-cell-shape molecular-dynamics algorithm is used to investigate the stability of three carbon nitrides with composition ${\mathrm{C}}_{3}$${\mathrm{N}}_{4}$. The hexagonal \ensuremath{\beta}-${\mathrm{C}}_{3}$${\mathrm{N}}_{4}$ structure, which has been the subject of earlier investigations, is refined and its metastability is verified. Two other metastable structures are identified: a structure resembling zinc-blende CN with one C vacancy per cubic cell and a structure resembling graphitic CN with one C vacancy per four N sites. Both the refined \ensuremath{\beta} phase and the cubic phase have compressibilities comparable to that of diamond. The graphitic and the \ensuremath{\beta} phases lie very close in energy and are slightly favored over the cubic phase.
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Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Wang, Y., Wang, X., & Antonietti, M. (2012) · Angewandte Chemie International Edition · doi:10.1002/anie.201101182 · Cited by 3,364
Dong, G., Zhang, Y., Pan, Q., & Qiu, J. (2014) · Journal of Photochemistry and Photobiology C: Photochemistry Reviews · doi:10.1016/j.jphotochemrev.2014.04.002 · Cited by 1,085
Functional carbon nitride materials — design strategies for electrochemical devices
Kessler, F. K., Zheng, Y., Schwarz, D., Merschjann, C., Schnick, W., Wang, X., & Bojdys, M. J. (2017) · Nature Reviews Materials · doi:10.1038/natrevmats.2017.30 · Cited by 1,075
Liao, G., Gong, Y., Zhang, L., Gao, H., Yang, G.-J., & Fang, B. (2019) · Energy & Environmental Science · doi:10.1039/c9ee00717b · Cited by 1,075
Recent advances in carbon nanomaterial-based adsorbents for water purification
Gusain, R., Kumar, N., & Ray, S. S. (2020) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2019.213111 · Cited by 566
Metadata
- Authors
- Liu, A. Y., & Wentzcovitch, R. M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-10-01
- Volume
- 50
- Issue
- 14
- Pages
- 10362-10365
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2081320859
- Cited by
- 395
- References
- 2
- FWCI
- 17.80
- Type
- journal article
- Language
- en
- Open access
- closed
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- Liu, A. Y., & Wentzcovitch, R. M. (1994). Stability of carbon nitride solids. Physical Review B. https://doi.org/10.1103/physrevb.50.10362
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
