A new superhard carbon allotrope: tetragonal C64
Source abstract
Abstract
A novel superhard carbon allotrope C64 is predicted which is composed of C28 cages. It is porous and exhibits distinct topologies including zigzag 5, 6, 8, 10 and 12-fold carbon rings. The elastic constants and phonon calculations reveal that C64 is mechanically and dynamically stable at ambient pressure. The hardness of C64 is 60.2 GPa. The tensile and shear strength calculations indicate that the lowest tensile and shear strengths have the almost same value of 48.1 GPa. For the electronic properties, the band structure calculations show that C64 is a quasi-direct band gap semiconductor with a band gap of 1.32 eV.
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Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Fullerene Chemistry and Applications · Diamond and Carbon-based Materials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (35)
Show source-provided references
1. Piskoti C, Yarger J, Zettl A (1998) C36, a newcarbon solid. Nature 393:771–774. doi: 10.1038/3166810.1038/31668 ↗
2. Mao WL, H-k Mao, Eng PJ, Trainor TP, Newville M, C-c Kao, Heinz DL, Shu J, Meng Y, Hemley RJ (2003) Bonding changes in compressed superhard graphite. Science 302:425–427. doi: 10.1126/science.108971310.1126/science.1089713 ↗
3. Yamanaka S, Kubo A, Inumaru K, Komaguchi K, Kini NS, Inoue T, Irifune T (2006) Electron conductive three-dimensional polymer of cuboidal C60. Phys Rev Lett 96:076602. doi: 10.1103/PhysRevLett.96.07660210.1103/PhysRevLett.96.076602 ↗
4. Boulfelfel SE, Oganov AR, Leoni S (2012) Understanding the nature of “superhard graphite”. Sci Rep 2:471. doi: 10.1038/srep0047110.1038/srep00471 ↗
5. Hu M, Zhao Z, Tian F, Oganov AR, Wang Q, Xiong M, Fan C, Wen B, He J, Yu D, Wang HT, Xu B, Tian Y (2013) Compressed carbon nanotubes: a family of new multifunctional carbon allotropes. Sci Rep 3:1331. doi: 10.1038/srep0133110.1038/srep01331 ↗
6. Huang Q, Yu D, Xu B, Hu W, Ma Y, Wang Y, Zhao Z, Wen B, He J, Liu Z, Tian Y (2014) Nanotwinned diamond with unprecedented hardness and stability. Nature 510:250–253. doi: 10.1038/nature1338110.1038/nature13381 ↗
7. Li D, Tian F, Chu B, Duan D, Sha X, Lv Y, Zhang H, Lu N, Liu B, Cui T (2015) Ab initio structure determination of n-diamond. Sci Rep 5:13447. doi: 10.1038/srep1344710.1038/srep13447 ↗
8. Amsler M, Flores-Livas JA, Marques MAL, Botti S, Goedecker S (2013) Prediction of a novel monoclinic carbon allotrope. Eur Phys J B 86:383. doi: 10.1140/epjb/e2013-40639-410.1140/epjb/e2013-40639-4 ↗
9. Lyakhov AO, Oganov AR (2011) Evolutionary search for superhard materials: methodology and applications to forms of carbon and TiO2. Phys Rev B 84:092103. doi: 10.1103/PhysRevB.84.09210310.1103/PhysRevB.84.092103 ↗
10. Pokropivny A, Volz S (2012) ‘C8 phase’: supercubane, tetrahedral, BC-8 or carbon sodalite? Phys Status Solidi (b) 249:1704–1708. doi: 10.1002/pssb.20124818510.1002/pssb.201248185 ↗
11. Umemoto K, Wentzcovitch RM, Saito S, Miyake T (2010) Body-centered tetragonal C4: a viable sp 3 carbon allotrope. Phys Rev Lett 104:125504. doi: 10.1103/PhysRevLett.104.12550410.1103/PhysRevLett.104.125504 ↗
12. Li Q, Ma Y, Oganov AR, Wang H, Wang H, Xu Y, Cui T, Mao HK, Zou G (2009) Superhard monoclinic polymorph of carbon. Phys Rev Lett 102:175506. doi: 10.1103/PhysRevLett.102.17550610.1103/PhysRevLett.102.175506 ↗
13. Tian F, Dong X, Zhao Z, He J, Wang HT (2012) Superhard F-carbon predicted by ab initio particle-swarm optimization methodology. J Phys Conden Matt 24:165504. doi: 10.1088/0953-8984/24/16/16550410.1088/0953-8984/24/16/165504 ↗
14. Xing M, Li B, Yu Z, Chen Q (2015) C2/m-carbon: structural, mechanical, and electronic properties. J Mater Sci 50:7104–7114. doi: 10.1007/s10853-015-9266-810.1007/s10853-015-9266-8 ↗
15. Zhu Q, Zeng Q, Oganov AR (2012) Systematic search for low-enthalpy sp 3 carbon allotropes using evolutionary metadynamics. Phys Rev B 85:201407. doi: 10.1103/PhysRevB.85.20140710.1103/PhysRevB.85.201407 ↗
16. Wang J, Chen C, Kawazoe Y (2011) Low-temperature phase transformation from graphite to sp 3 orthorhombic carbon. Phys Rev Lett 106:075501. doi: 10.1103/PhysRevLett.106.07550110.1103/PhysRevLett.106.075501 ↗
17. Zhao Z, Xu B, Zhou XF, Wang LM, Wen B, He J, Liu Z, Wang HT, Tian Y (2011) Novel superhard carbon: c-centered orthorhombic C8. Phys Rev Lett 107:215502. doi: 10.1103/PhysRevLett.107.21550210.1103/PhysRevLett.107.215502 ↗
18. Wang J-T, Chen C, Kawazoe Y (2012) Orthorhombic carbon allotrope of compressed graphite: ab initio calculations. Phys Rev B 85:033410. doi: 10.1103/PhysRevB.85.03341010.1103/PhysRevB.85.033410 ↗
19. Zhang M, Liu H, Du Y, Zhang X, Wang Y, Li Q (2013) Orthorhombic C32: a novel superhard sp 3 carbon allotrope. Phys Chem Chem Phys 15:14120–14125. doi: 10.1039/c3cp51746b10.1039/c3cp51746b ↗
20. Zhang X, Wang Y, Lv J, Zhu C, Li Q, Zhang M, Li Q, Ma Y (2013) First-principles structural design of superhard materials. J Chem Phys 138:114101. doi: 10.1063/1.479442410.1063/1.4794424 ↗
21. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186. doi: 10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
22. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758–1775. doi: 10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
23. Togo A, Oba F, Tanaka I (2008) First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys Rev B 78:134106. doi: 10.1103/PhysRevB.78.13410610.1103/PhysRevB.78.134106 ↗
24. Hill R (1952) The Elastic behaviour of a crystalline aggregate. Proc Phys Soc A 65:349–354. doi: 10.1088/0370-1298/65/5/30710.1088/0370-1298/65/5/307 ↗
25. Hoffmann R, Kabanov AA, Golov AA, Proserpio DM (2016) Homo citans and carbon allotropes: for an ethics of citation. Angew Chem Int Ed Engl 55:10962–10976. doi: 10.1002/anie.20160065510.1002/anie.201600655 ↗
26. Karttunen AJ, Fässler TF, Linnolahti M, Pakkanen TA (2011) Structural principles of semiconducting group 14 clathrate frameworks. Inorg Chem 50:1733–1742. doi: 10.1021/ic102178d10.1021/ic102178d ↗
27. Fan QY, Wei Q, Yan HY, Zhang MG, Zhang DY, Zhang JQ (2014) A new potential superhard phase of OsN2. Acta Phys Pol, A 126:740–746. doi: 10.12693/APhysPolA.126.74010.12693/APhysPolA.126.740 ↗
28. Wu Z, Zhao E, Xiang H, Hao X, Liu X, Meng J (2007) Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phys Rev B 76:054115. doi: 10.1103/PhysRevB.76.05411510.1103/PhysRevB.76.054115 ↗
29. Zhang Q, Wei Q, Yan H, Fan Q, Zhu X, Zhang J, Zhang D (2016) Mechanical and electronic properties of P42/mnm silicon carbides. Z Naturforsch A 71:387–396. doi: 10.1515/zna-2015-053910.1515/zna-2015-0539 ↗
30. Chen X-Q, Niu H, Li D, Li Y (2011) Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics 19:1275–1281. doi: 10.1016/j.intermet.2011.03.02610.1016/j.intermet.2011.03.026 ↗
31. Pugh S (2009) Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Lond Edinb Dublin Philos Mag J Sci 45:823–843. doi: 10.1080/1478644080852049610.1080/14786440808520496 ↗
32. Fan Q, Wei Q, Chai C, Yan H, Zhang M, Lin Z, Zhang Z, Zhang J, Zhang D (2015) Structural, mechanical, and electronic properties of P3m1-BCN. J Phys Chem Solids 79:89–96. doi: 10.1016/j.jpcs.2014.12.00810.1016/j.jpcs.2014.12.008 ↗
33. Li Z, Gao F, Xu Z (2012) Strength, hardness, and lattice vibrations of Z-carbon and W-carbon: first-principles calculations. Phys Rev B 85:144115. doi: 10.1103/PhysRevB.85.14411510.1103/PhysRevB.85.144115 ↗
34. Wei Q, Zhang M, Yan H, Lin Z, Zhu X (2014) Structural, electronic and mechanical properties of Imma-carbon. EPL 107:27007. doi: 10.1209/0295-5075/107/2700710.1209/0295-5075/107/27007 ↗
35. Li K, Yang P, Xue D (2012) Anisotropic hardness prediction of crystalline hard materials from the electronegativity. Acta Mater 60:35–42. doi: 10.1016/j.actamat.2011.09.01110.1016/j.actamat.2011.09.011 ↗