First-principles prediction of the transition from graphdiyne to a superlattice of carbon nanotubes and graphene nanoribbons

Carbon

Volumn 65, Issue , 2013, Pages 341-348

  Bu, Hongxia ^a,b   Zhao, Mingwen ^a   Wang, Aizhu ^a   Wang, Xiaopeng ^a  

^a SHANDONG UNIVERSITY   (China)

^b SHANDONG UNIVERSITY OF TRADITIONAL CHINESE MEDICINE   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON ALLOTROPES; ELECTRONIC STRUCTURE CALCULATIONS; ENDOTHERMIC TRANSITIONS; FIRST-PRINCIPLES CALCULATION; GRAPHENE NANORIBBONS; GW APPROXIMATION; MECHANICALLY STABLE; SEMICONDUCTING MATERIALS;

CARBON NANOTUBES; DIAMONDS; ELECTRONIC STRUCTURE; GRAPHENE; NANORIBBONS; SILICON CARBIDE; SUPERLATTICES;

CALCULATIONS;

EID: 84884530151     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2013.08.035     Document Type: Article

References (65)

1. T. Irifune, A. Kurio, S. Sakamoto, T. Inoue, and H. Sumiya Ultrahard polycrystalline diamond from graphite Nature 421 6923 2003 599 600
2. 70 fullerene and graphite under high pressures studied using designer diamond anvils Phys Rev Lett 85 25 2000 5364 5367
3. M. Hanfland, K. Syassen, and R. Sonnenschein Optical reflectivity of graphite under pressure Phys Rev B 40 3 1989 1951 1954
4. W. Utsumi, and T. Yagi Light-transparent phase formed by room-temperature compression of graphite Science 252 5012 1991 1542 1544
5. M. Hanfland, H. Syassen, and K. Syassen Graphite under pressure: equation of state and first-order Raman modes Phys Rev B 39 17 1989 12598 12603
6. J. Xu, H. Mao, and R.J. Hemley The gem anvil cell: high-pressure behaviour of diamond and related materials J Phys Condens Matter 14 44 2002 11549 11552
7. Y.X. Zhao, and I.L. Spain X-ray diffraction data for graphite to 20 GPa Phys Rev B 40 2 1989 993 997
8. T. Yagi, W. Utsumi, M. Yamakata, T. Kikegawa, and O. Shimomura High-pressure in situ X-ray-diffraction study of the phase transformation from graphite to hexagonal diamond at room temperature Phys Rev B 46 10 1992 6031 6039
9. W.L. Mao, H.K. Mao, P.J. Eng, T.P. Trainor, M. Newville, and C.C. Kao Bonding changes in compressed superhard graphite Science 302 5644 2003 425 427
10. Q. Li, Y. Ma, A.R. Oganov, H. Wang, H. Wang, and Y. Xu Superhard monoclinic polymorph of carbon Phys Rev Lett 102 17 2009 175506
11. 3 carbon allotrope Phys Rev Lett 104 12 2010 125504
12. 3 orthorhombic carbon Phys Rev Lett 106 7 2011 075501
13. M. Amsler, J.A. Flores-Livas, L. Lehtovaara, F. Balima, S. Ghasemi, and D. Machon Crystal structure of cold compressed graphite Phys Rev Lett 108 6 2012 065501
14. Z. Li, F. Gao, and Z. Xu Strength, hardness, and lattice vibrations of Z-carbon and W-carbon: first-principles calculations Phys Rev B 85 14 2012 144115
15. 60 Solid State Commun 118 4 2001 183 187
16. 60 polymerization at high pressure and temperature Phys Rev B 66 16 2002 165409
17. 60 by high pressure high temperature treatment Carbon 36 5-6 1998 665 670
18. 60 synthesized at high pressure Science 264 5165 1994 1570 1572
19. Y. Omata, Y. Yamagami, K. Tadano, T. Miyake, and S. Saito Nanotube nanoscience: a molecular-dynamics study Physica E 29 3-4 2005 454 468
20. Z. Wang, Y. Zhao, K. Tait, X. Liao, D. Schiferl, and C. Zha A quenchable superhard carbon phase synthesized by cold compression of CNTs PNAS 101 38 2004 13699 13702
21. 60: buckminsterfullerene Nature 318 6042 1985 162 163
22. S. Iijima Helical microtubules of graphitic carbon Nature 354 6348 1991 56 58
23. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, and S.V. Dubonos Electric field effect in atomically thin carbon films Science 306 5696 2004 666 669
24. N. Narita, S. Nagai, S. Suzuki, and K. Nakao Optimized geometries and electronic structures of graphyne and its family Phys Rev B 58 16 1998 11009 11014
25. A.N. Enyashin, and A.L. Ivanovskii Graphene allotropes Phys Status Solidi B 248 8 2011 1879 1883
26. N. Narita, S. Nagai, S. Suzuki, and K. Nakao Electronic structure of three-dimensional graphyne Phys Rev B 62 16 2000 11146 11151
27. G. Li, Y. Li, H. Liu, Y. Guo, Y. Li, and D. Zhu Architecture of graphdiyne nanoscale films Chem Commun 46 19 2010 3256 3258
28. G.F. Luo, X.M. Qian, H.B. Liu, R. Qin, J. Zhou, and L. Li Quasiparticle energies and excitonic effects of the two-dimensional carbon allotrope graphdiyne: theory and experiment Phys Rev B 84 7 2011 075439
29. H. Bu, M. Zhao, H. Zhang, X. Wang, Y. Xi, and Z. Wang Isoelectronic doping of graphdiyne with boron and nitrogen: stable configurations and band gap modification J Phys Chem A 116 15 2012 3934 3939
30. M.Q. Long, L. Tang, D. Wang, Y. Li, and Z. Shuai Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions ACS Nano 5 4 2011 2593 2600
31. H. Zhang, Y. Xia, H. Bu, X. Wang, M. Zhang, and Y. Luo Graphdiyne: a promising anode material for lithium ion batteries with high capacity and rate capability J Appl Phys 113 4 2013 044309
32. 2 hybridized carbon membranes: d first-principles prediction J Phys Chem C 116 31 2012 16634 16638
33. S.W. Cranford, and M.J. Buehler Selective hydrogen purification through graphdiyne under ambient temperature and pressure Nanoscale 4 5 2012 4587 4593
34. Y. Jiao, A. Du, M. Hankel, Z. Zhu, V. Rudolph, and S.C. Smith Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification Chem Commun 47 43 2011 11843 11845
35. C. Sun, and D.J. Searles Lithium storage on graphdiyne predicted by DFT calculations J Phys Chem C 116 50 2012 26222 26226
36. H. Zhang, M. Zhao, H. Bu, X. He, M. Zhang, and L. Zhao Ultra-high hydrogen storage capacity of Li-decorated graphyne: a first-principles prediction J Appl Phys 112 8 2012 084305
37. 2 hybridized carbon network: the case of graphyne J Phys Chem C 115 17 2011 8845 8850
38. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, and S.J. Clark First-principles simulation: ideas, illustrations and the CASTEP code J Phys Condens Matter 14 11 2002 2717 2744
39. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 18 1996 3865 3868
40. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys Rev B 13 12 1976 5188 5192
41. B.G. Pfrommer, M. Côté, S.G. Louie, and M.L. Cohen Relaxation of crystals with the quasi-Newton method J Comput Phys 131 1 1997 233 240
42. T.A. Halgren, and W.N. Lipscomb The synchronous-transit method for determining reaction pathways and locating molecular transition states Chem Phys Lett 49 2 1977 225 232
43. B. Delley An all-electron numerical method for solving the local density functional for polyatomic molecules J Chem Phys 929 1 1990 508 517
44. B. Delley From molecules to solids with the DMol3 approach J Chem Phys 113 1 2000 7756 7764
45. G. Henkelman, and H. Jonsson Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points J Chem Phys 113 22 2000 9978 9985
46. J. Heyd, G.E. Scuseria, and M. Ernzerhof Hybrid functionals based on a screened coulomb potential J Chem Phys 118 18 2003 8207 8215
47. J. Heyd, G.E. Scuseria, and M. Ernzerhof Erratum: "hybrid functionals based on a screened coulomb potential" J Chem Phys 118, 8207 (2003) J Chem Phys 124 21 2006 219906
48. Z. Zhao, B. Xu, L. Wang, X. Zhou, J. He, and Z. Liu Three dimensional carbon-nanotube polymers ACS Nano 5 9 2011 7226 7234
49. C. Kittel Introduction to solid state physics 1996 John Wiley & Sons, Inc New York
50. J. Furthmüller, J. Hafner, and G. Kresse Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials Phys Rev B 50 21 1994 15606 15622
51. Harris GL. Properties of Silicon Carbide. England: institution of engineering and technology. 1995:3-9.
52. X.L. Sheng, Q.B. Yan, F. Ye, Q.R. Zheng, and G. Su T-carbon: a novel carbon allotrope Phys Rev Lett 106 15 2011 155703
53. H. Bu, M. Zhao, Y. Xi, X. Wang, H. Peng, and C. Wang Is yne-diamond a super-hard material? Europhys Lett 100 5 2012 56003
54. Y.W. Son, M.L. Cohen, and S.G. Louie Energy gaps in graphene nanoribbons Phys Rev Lett 97 21 2006 216803
55. Q. Zheng, G. Luo, Q. Liu, R. Quhe, J. Zheng, and K. Tang Structural and electronic properties of bilayer and trilayer graphdiyne Nanoscale 4 13 2012 3990 3996
56. H. Yao, L. Ouyang, and W.Y. Ching Ab initio calculation of elastic constants of ceramic crystals J Am Cream Soc 90 10 2007 3194 3204
57. F. Gao, J. He, E. Wu, S. Liu, D. Yu, and D. Li Hardness of covalent crystals Phys Rev Lett 91 1 2003 015502
58. R. Faccio, P.A. Denis, H. Pardo, C. Goyenola, and A.W. Mombrú Mechanical properties of graphene nanoribbons J Phys Condens Matter 21 28 2009 285304
59. R. Hill The elastic behaviour of a crystalline aggregate Proc Phys Soc A 65 5 1952 349 350
60. D.M. Teter Computational alchemy: the search for new superhard materials MRS Bull 123 1 1998 22 27
61. X.Q. Chen, H. Niu, D. Li, and Y. Li Modeling hardness of polycrystalline materials and bulk metallic glasses Intermetallics 19 9 2011 1275 1281
62. S.F. Pugh Relations between the elastic moduli and the plastic properties of polycrystalline pure metals Philos Mag 45 367 1954 823 843
63. M. Rohlfing, and S.G. Louie Electron-hole excitations and optical spectra from first principles Phys Rev B 62 8 2000 4927 4944
64. M. Rohlfing, P. Kruger, and J. Pollmann Quasiparticle band-structure calculations for C, Si, Ge, GaAs, and SiC using Gaussian-orbital basis sets Phys Rev B 48 24 1993 17791 17805
65. L. Yang, C.H. Park, Y.W. Son, M.L. Cohen, and S.G. Louie Quasiparticle energies and band gaps in graphene nanoribbons Phys Rev Lett 99 18 2007 186801