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Superdense carbon allotropes
Superdense carbon allotropes

Superdense carbon allotropes are proposed configurations of carbon atoms that result in a stable material with a higher density than diamond. Few hypothetical carbon allotropes denser than diamond are known. All these allotropes can be divided at two groups: the first are hypothetically stable at ambient conditions; the second are high-pressure carbon allotropes which become quasi-stable only at high pressure.

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Ambient conditions

According to the SACADA1 database, the first group comprises the structures, called hP3,2 tI12,3 st12,4 r8,5 I41/a,6 P41212,7 m32,8 m32*,9 t32,10 t32*,11 H-carbon12 and uni.13 Among them, st12 carbon was proposed as far as 1987 in the work of R. Biswas et al.14

High-pressure carbon

The following allotropes belong to the second group: MP8,15 OP8,16 SC4,17 BC-818 and (9,0).19 These are hypothetically quasi-stable at the high pressure. BC-8 carbon is not only a superdense allotrope but also one of the oldest hypothetical carbon structures; initially it was proposed in 1984 in the work R. Biswas et al.20 The MP8 structure proposed in the work J. Sun et al.21 is almost two times denser than diamond; its density is as high as 7.06 g/cm3 and it is the highest value reported so far.

Band gaps

All hypothetical superdense carbon allotropes have dissimilar band gaps compared to the others. For example, SC422 is supposed to be a metallic allotrope while st12, m32, m32*, t32, t32* have band gaps larger than 5.0 eV.2324

Carbon tetrahedra

These new materials would have structures based on carbon tetrahedra, and represent the densest of such structures. On the opposite end of the density spectrum is a recently theorized tetrahedral structure called T-carbon. This is obtained by replacing carbon atoms in diamond with carbon tetrahedra. In contrast to superdense allotropes, T-carbon would have very low density and hardness.2526

References

  1. Hoffmann, R.; Kabanov, A.; Golov, A.; Proserpio, D. (2016). "Homo Citans and Carbon Allotropes: For an Ethics of Citation". Angewandte Chemie. 55 (37): 10962–10976. doi:10.1002/anie.201600655. PMC 5113780. PMID 27438532. /wiki/Roald_Hoffmann ↩

  2. Zhu, Qiang; Oganov, Artem; Salvadó, Miguel; Pertierra, Pilar; Lyakhov, Andriy (2011). "Denser than diamond: Ab initio search for superdense carbon allotropes". Physical Review B. 83 (19): 193410. Bibcode:2011PhRvB..83s3410Z. doi:10.1103/PhysRevB.83.193410. /wiki/Artem_R._Oganov ↩

  3. Zhu, Qiang; Oganov, Artem; Salvadó, Miguel; Pertierra, Pilar; Lyakhov, Andriy (2011). "Denser than diamond: Ab initio search for superdense carbon allotropes". Physical Review B. 83 (19): 193410. Bibcode:2011PhRvB..83s3410Z. doi:10.1103/PhysRevB.83.193410. /wiki/Artem_R._Oganov ↩

  4. Biswas, R.; Martin, R. M.; Needs, R. J.; Nielsen, O.H. (1987). "Stability and electronic properties of complex structures of silicon and carbon under pressure: Density-functional calculations". Physical Review B. 35 (18): 9559–9568. Bibcode:1987PhRvB..35.9559B. doi:10.1103/PhysRevB.35.9559. PMID 9941381. /wiki/Bibcode_(identifier) ↩

  5. Mujica, A.; Pickard, C. J.; Needs, R. J. (2015). "Low-energy tetrahedral polymorphs of carbon, silicon, and germanium". Physical Review B. 91 (21): 214104. arXiv:1508.02631. Bibcode:2015PhRvB..91u4104M. doi:10.1103/PhysRevB.91.214104. S2CID 59060371. /wiki/ArXiv_(identifier) ↩

  6. Mujica, A.; Pickard, C. J.; Needs, R. J. (2015). "Low-energy tetrahedral polymorphs of carbon, silicon, and germanium". Physical Review B. 91 (21): 214104. arXiv:1508.02631. Bibcode:2015PhRvB..91u4104M. doi:10.1103/PhysRevB.91.214104. S2CID 59060371. /wiki/ArXiv_(identifier) ↩

  7. Mujica, A.; Pickard, C. J.; Needs, R. J. (2015). "Low-energy tetrahedral polymorphs of carbon, silicon, and germanium". Physical Review B. 91 (21): 214104. arXiv:1508.02631. Bibcode:2015PhRvB..91u4104M. doi:10.1103/PhysRevB.91.214104. S2CID 59060371. /wiki/ArXiv_(identifier) ↩

  8. Li, Z.-Z.; Wang, J.-T.; Xu, L.-F.; Chen, C. (2016). "Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon". Physical Review B. 94 (17): 174102. Bibcode:2016PhRvB..94q4102L. doi:10.1103/PhysRevB.94.174102. https://doi.org/10.1103%2FPhysRevB.94.174102 ↩

  9. Li, Z.-Z.; Wang, J.-T.; Xu, L.-F.; Chen, C. (2016). "Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon". Physical Review B. 94 (17): 174102. Bibcode:2016PhRvB..94q4102L. doi:10.1103/PhysRevB.94.174102. https://doi.org/10.1103%2FPhysRevB.94.174102 ↩

  10. Li, Z.-Z.; Wang, J.-T.; Xu, L.-F.; Chen, C. (2016). "Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon". Physical Review B. 94 (17): 174102. Bibcode:2016PhRvB..94q4102L. doi:10.1103/PhysRevB.94.174102. https://doi.org/10.1103%2FPhysRevB.94.174102 ↩

  11. Li, Z.-Z.; Wang, J.-T.; Xu, L.-F.; Chen, C. (2016). "Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon". Physical Review B. 94 (17): 174102. Bibcode:2016PhRvB..94q4102L. doi:10.1103/PhysRevB.94.174102. https://doi.org/10.1103%2FPhysRevB.94.174102 ↩

  12. Strong, R. T.; Pickard, C. J.; Milman, V.; Thimm, G.; Winkler, B. (2004). "Systematic prediction of crystal structures: An application to sp3-hybridized carbon polymorphs". Physical Review B. 70 (4): 045101. Bibcode:2004PhRvB..70d5101S. doi:10.1103/PhysRevB.70.045101. /wiki/Bibcode_(identifier) ↩

  13. Ohrstrom, L.; O’Keeffe, M. (2013). "Network topology approach to new allotropes of the group 14 elements". Z. Kristallogr. 228 (7): 343–346. doi:10.1524/zkri.2013.1620. S2CID 16881825. https://research.chalmers.se/en/publication/183028 ↩

  14. Biswas, R.; Martin, R. M.; Needs, R. J.; Nielsen, O.H. (1987). "Stability and electronic properties of complex structures of silicon and carbon under pressure: Density-functional calculations". Physical Review B. 35 (18): 9559–9568. Bibcode:1987PhRvB..35.9559B. doi:10.1103/PhysRevB.35.9559. PMID 9941381. /wiki/Bibcode_(identifier) ↩

  15. Sun, J.; Klug, D. D.; Martoňák, R. (2009). "Structural transformations in carbon under extreme pressure: Beyond diamond". The Journal of Chemical Physics. 130 (19): 194512. Bibcode:2009JChPh.130s4512S. doi:10.1063/1.3139060. PMID 19466848. /wiki/Bibcode_(identifier) ↩

  16. Sun, J.; Klug, D. D.; Martoňák, R. (2009). "Structural transformations in carbon under extreme pressure: Beyond diamond". The Journal of Chemical Physics. 130 (19): 194512. Bibcode:2009JChPh.130s4512S. doi:10.1063/1.3139060. PMID 19466848. /wiki/Bibcode_(identifier) ↩

  17. Scandolo, S.; Chiarotti, G. L.; Tosatti, E. (1996). "SC4: A metallic phase of carbon at terapascal pressures". Physical Review B. 53 (9): 5051–5054. Bibcode:1996PhRvB..53.5051S. doi:10.1103/PhysRevB.53.5051. PMID 9984087. /wiki/Bibcode_(identifier) ↩

  18. Biswas, R.; Martin, R. M.; Needs, R. J.; Nielsen, O.H. (1984). "Complex tetrahedral structures of silicon and carbon under pressure". Physical Review B. 30 (6): 3210. Bibcode:1984PhRvB..30.3210B. doi:10.1103/PhysRevB.30.3210. /wiki/Bibcode_(identifier) ↩

  19. Ning, X.; Li, J.-F.; Huang, B.-L.; Wang, B.-L. (2015). "Low-temperature phase transformation from nanotube to sp3 superhard carbon phase". Chinese Physics B. 24 (6): 066102. Bibcode:2015ChPhB..24f6102X. doi:10.1088/1674-1056/24/6/066102. S2CID 250742083. /wiki/Bibcode_(identifier) ↩

  20. Biswas, R.; Martin, R. M.; Needs, R. J.; Nielsen, O.H. (1984). "Complex tetrahedral structures of silicon and carbon under pressure". Physical Review B. 30 (6): 3210. Bibcode:1984PhRvB..30.3210B. doi:10.1103/PhysRevB.30.3210. /wiki/Bibcode_(identifier) ↩

  21. Sun, J.; Klug, D. D.; Martoňák, R. (2009). "Structural transformations in carbon under extreme pressure: Beyond diamond". The Journal of Chemical Physics. 130 (19): 194512. Bibcode:2009JChPh.130s4512S. doi:10.1063/1.3139060. PMID 19466848. /wiki/Bibcode_(identifier) ↩

  22. Scandolo, S.; Chiarotti, G. L.; Tosatti, E. (1996). "SC4: A metallic phase of carbon at terapascal pressures". Physical Review B. 53 (9): 5051–5054. Bibcode:1996PhRvB..53.5051S. doi:10.1103/PhysRevB.53.5051. PMID 9984087. /wiki/Bibcode_(identifier) ↩

  23. Li, Z.-Z.; Wang, J.-T.; Xu, L.-F.; Chen, C. (2016). "Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon". Physical Review B. 94 (17): 174102. Bibcode:2016PhRvB..94q4102L. doi:10.1103/PhysRevB.94.174102. https://doi.org/10.1103%2FPhysRevB.94.174102 ↩

  24. Biswas, R.; Martin, R. M.; Needs, R. J.; Nielsen, O.H. (1987). "Stability and electronic properties of complex structures of silicon and carbon under pressure: Density-functional calculations". Physical Review B. 35 (18): 9559–9568. Bibcode:1987PhRvB..35.9559B. doi:10.1103/PhysRevB.35.9559. PMID 9941381. /wiki/Bibcode_(identifier) ↩

  25. Sheng, Xian-Lei; Yan, Qing-Bo; Ye, Fei; Zheng, Qing-Rong; Su, Gang (2011). "T-Carbon: A Novel Carbon Allotrope". Physical Review Letters. 106 (15): 155703. arXiv:1105.0977. Bibcode:2011PhRvL.106o5703S. doi:10.1103/PhysRevLett.106.155703. PMID 21568576. S2CID 22068905. /wiki/ArXiv_(identifier) ↩

  26. "New carbon allotrope could have a variety of applications". Phys.Org. April 22, 2011. Retrieved 2011-06-10. http://www.physorg.com/news/2011-04-carbon-allotrope-variety-applications.html ↩