Penta-graphene: A new carbon allotrope

Proceedings of the National Academy of Sciences of the United States of America

Volumn 112, Issue 8, 2015, Pages 2372-2377

  Zhang, Shunhong ^a,b,c   Zhou, Jian ^c   Wang, Qian ^a,b,c   Chen, Xiaoshuang ^d,e   Kawazoe, Yoshiyuki ^f   Jena, Puru ^c  

^a PEKING UNIVERSITY   (China)

^b BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

^c VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

^d SHANGHAI INSTITUTE OF TECHNICAL PHYSICS   (China)

^e UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^f TOHOKU UNIVERSITY   (Japan)

Author keywords

Carbon allotrope; Carbon pentagon; Electronic structure; Negative poisson's ratio; Stability

Indexed keywords

CARBON; GRAPHENE; NANOTUBE; ZINC OXIDE;

ARTICLE; CALCULATION; CHIRALITY; CRYSTAL STRUCTURE; HEATING; MATERIALS TESTING; MOLECULAR MECHANICS; MOLECULAR STABILITY; PHONON; PRIORITY JOURNAL; RIGIDITY; SEMICONDUCTOR; SIMULATION; STRENGTH; THERMOSTABILITY;

EID: 84923673733     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1416591112     Document Type: Article

References (54)

1. Kroto HW, Heath JR, O'Brien SC, Curl RF, Smalley RE (1985) C60: Buckminsterfullerene. Nature 318(6042):162-163.
2. Iijima S, Ichihashi T (1993) Single-shell carbon nanotubes of 1-nm diameter. Nature 363(6430):603-605.
3. Novoselov KS, et al. (2004) Electric field effect in atomically thin carbon films. Science 306(5696):666-669.
4. Charlier J-C, Rignanese G-M (2001) Electronic structure of carbon nanocones. Phys Rev Lett 86(26):5970-5973.
5. Jin C, Lan H, Peng L, Suenaga K, Iijima S (2009) Deriving carbon atomic chains from graphene. Phys Rev Lett 102(20):205501.
6. Li Y, Xu L, Liu H, Li Y (2014) Graphdiyne and graphyne: From theoretical predictions to practical construction. Chem Soc Rev 43(8):2572-2586.
7. Bucknum MJ, Hoffmann R (1994) A hypothetical dense 3,4-connected carbon net and related B2C and CN2 nets built from 1,4-cyclohexadienoid units. J Am Chem Soc 116(25):11456-11464.
8. Zhang S, Wang Q, Chen X, Jena P (2013) Stable three-dimensional metallic carbon with interlocking hexagons. Proc Natl Acad Sci USA 110(47):18809-18813.
9. Malko D, Neiss C, Viñes F, Görling A (2012) Competition for graphene: Graphynes with direction-dependent Dirac cones. Phys Rev Lett 108(8):086804.
10. Mina M, Susumu O (2013) Two-dimensional sp2 carbon network of fused pentagons: All carbon ferromagnetic sheet. Appl Phys Express 6(9):095101.
11. Terrones H, et al. (2000) New metallic allotropes of planar and tubular carbon. Phys Rev Lett 84(8):1716-1719.
12. Xu L-C, et al. (2014) Two dimensional Dirac carbon allotropes from graphene. Nanoscale 6(2):1113-1118.
13. Omachi H, Nakayama T, Takahashi E, Segawa Y, Itami K (2013) Initiation of carbon nanotube growth by well-defined carbon nanorings. Nat Chem 5(7):572-576.
14. Deza M, Fowler PW, Shtogrin M, Vietze K (2000) Pentaheptite modifications of the graphite sheet. J Chem Inf Comput Sci 40(6):1325-1332.
15. Tan Y-Z, Xie S-Y, Huang R-B, Zheng L-S (2009) The stabilization of fused-pentagon fullerene molecules. Nat Chem 1(6):450-460.
16. Prinzbach H, et al. (2000) Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C20. Nature 407(6800):60-63.
17. Wang Y, et al. (2011) Template effect in the competition between Haeckelite and graphene growth on Ni(111): Quantum chemical molecular dynamics simulations. J Am Chem Soc 133(46):18837-18842.
18. Zhao Z, et al. (2012) Tetragonal allotrope of group 14 elements. J Am Chem Soc 134(30):12362-12365.
19. Naguib M, Gogotsi Y (2015) Synthesis of two-dimensional materials by selective extraction. Acc Chem Res 48(1):128-135.
20. Naguib M, et al. (2011) Two-dimensional nanocrystals produced by exfoliation of Ti3 AlC2. Adv Mater 23(37):4248-4253.
21. Ressouche E, Simonet V, Canals B, Gospodinov M, Skumryev V (2009) Magnetic frustration in an iron-based Cairo pentagonal lattice. Phys Rev Lett 103(26):267204.
22. Menéndez-Proupin E, Montero-Alejo AL, García de la Vega JM (2012) Ultrathin carbon nanotube with single, double, and triple bonds. Phys Rev Lett 109(10):105501.
23. Merz KM, Hoffmann R, Balaban AT (1987) 3,4-connected carbon nets: Through-space and through-bond interactions in the solid state. J Am Chem Soc 109(22):6742-6751.
24. Schmidt CL, Dinnebier R, Wedig U, Jansen M (2007) Crystal structure and chemical bonding of the high-temperature phase of AgN3. Inorg Chem 46(3):907-916.
25. Sheng X-L, Yan Q-B, Ye F, Zheng Q-R, Su G (2011) T-carbon: A novel carbon allotrope. Phys Rev Lett 106(15):155703.
26. Andrew RC, Mapasha RE, Ukpong AM, Chetty N (2012) Mechanical properties of graphene and boronitrene. Phys Rev B 85(12):125428.
27. Marianetti CA, Yevick HG (2010) Failure mechanisms of graphene under tension. Phys Rev Lett 105(24):245502.
28. Si C, Duan W, Liu Z, Liu F (2012) Electronic strengthening of graphene by charge doping. Phys Rev Lett 109(22):226802.
29. Ding Y, Wang Y (2013) Density functional theory study of the silicene-like SiX and XSi3 (X = B, C, N, Al, P) honeycomb lattices: The various buckled structures and versatile electronic properties. J Phys Chem C 117(35):18266-18278.
30. Lee C, Wei X, Kysar JW, Hone J (2008) Measurement of the elastic properties and intrinsic strength of monolayer graphene. Science 321(5887):385-388.
31. Burns S (1987) Negative Poisson' s ratio materials. Science 238(4826):551.
32. Jiang J-W, Park HS (2014) Negative Poisson's ratio in single-layer black phosphorus. Nat Commun 5:4727.
33. Greaves GN, Greer AL, Lakes RS, Rouxel T (2011) Poisson's ratio and modern materials. Nat Mater 10(11):823-837.
34. Schreiner PR, et al. (2011) Overcoming lability of extremely long alkane carbon-carbon bonds through dispersion forces. Nature 477(7364):308-311.
35. Lu S, Wang Y, Liu H, Miao MS, Ma Y (2014) Self-assembled ultrathin nanotubes on diamond (100) surface. Nat Commun 5:3666.
36. Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened Coulomb potential. J Chem Phys 118(18):8207-8215.
37. Heyd J, Scuseria GE, Ernzerhof M (2006) Erratum: "Hybrid functionals based on a screened Coulomb potential." J Chem Phys 124(21):219906.
38. Savini G, Ferrari AC, Giustino F (2010) First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor. Phys Rev Lett 105(3):037002.
39. Charlier J-C, Blase X, Roche S (2007) Electronic and transport properties of nanotubes. Rev Mod Phys 79(2):677-732.
40. Ayala P, Arenal R, Loiseau A, Rubio A, Pichler T (2010) The physical and chemical properties of heteronanotubes. Rev Mod Phys 82(2):1843-1885.
41. Mao WL, et al. (2003) Bonding changes in compressed superhard graphite. Science 302(5644):425-427.
42. Murnaghan FD (1944) The compressibility of media under extreme pressures. Proc Natl Acad Sci USA 30(9):244-247.
43. Nguyen MC, Zhao X, Wang C-Z, Ho K-M (2014) sp3-hybridized framework structure of group-14 elements discovered by genetic algorithm. Phys Rev B 89(18):184112.
44. Davydov IV, Podlivaev AI, Openov LA (2005) Anomalous thermal stability of metastable C20 fullerene. Phys Solid State 47(4):778-784.
45. Niu H, et al. (2012) Families of superhard crystalline carbon allotropes constructed via cold compression of graphite and nanotubes. Phys Rev Lett 108(13):135501.
46. Blase X, Gillet P, San Miguel A, Mélinon P (2004) Exceptional ideal strength of carbon clathrates. Phys Rev Lett 92(21):215505.
47. Riedl C, Coletti C, Iwasaki T, Zakharov AA, Starke U (2009) Quasi-free-standing epitaxial graphene on SiC obtained by hydrogen intercalation. Phys Rev Lett 103(24): 246804.
48. Sołtys J, Piechota J, Ptasinska M, Krukowski S (2014) Hydrogen intercalation of single and multiple layer graphene synthesized on Si-terminated SiC(0001) surface. J Appl Phys 116(8):083502.
49. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter 54(16):11169-11186.
50. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B Condens Matter 50(24):17953-17979.
51. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865-3868.
52. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13(12):5188-5192.
53. Nosé S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81(1):511-519.
54. 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(13): 134106.