The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Two-Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding
Abstract
Two-dimensional (2D) materials with planar hypercoordinate motifs are extremely rare due to the difficulty in stabilizing the planar hypercoordinate configurations in extended systems. Furthermore, such exotic motifs are often unstable. We predict a novel Cu2Si 2D monolayer featuring planar hexacoordinate copper and planar hexacoordinate silicon. This is a global minimum in 2D space which displays reduced dimensionality and rule-breaking chemical bonding. This system has been studied with density functional theory, including molecular dynamics simulations and electronic structure calculations. Bond order analysis and partitioning reveals 4c-2e σ bonds that stabilize the two-dimensional structure. We find that the system is quite stable during short annealing simulations up to 900 K, and predict that it is a nonmagnetic metal. This work opens up a new branch of hypercoordinate two-dimensional materials for study.
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Cites
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
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
Two-dimensional atomic crystals
Novoselov, K. S., Jiang, D., Schedin, F., Booth, T. J., Khotkevich, V. V., Morozov, S. V., & Geim, A. K. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0502848102 · Cited by 11,788
Cited by
Density Functional Theory for Electrocatalysis
Liao, X., Lu, R., Xia, L., Liu, Q., Wang, H., Zhao, K., Wang, Z., & Zhao, Y. (2022) · ENERGY & ENVIRONMENTAL MATERIALS · doi:10.1002/eem2.12204 · Cited by 420
Wang, Y., Li, F., Li, Y., & Chen, Z. (2016) · Nature Communications · doi:10.1038/ncomms11488 · Cited by 328
Metadata
- Authors
- Yang, L.-M., Bačić, V., Popov, I. A., Boldyrev, A. I., Heine, T., Frauenheim, T., & Ganz, E.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-02-13
- Volume
- 137
- Issue
- 7
- Pages
- 2757-2762
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2034046101
- Cited by
- 442
- References
- 4
- FWCI
- 13.08
- Type
- journal article
- Language
- en
- Open access
- closed
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