Computational searching for new stable graphyne structures and their electronic properties

Carbon

Volumn 98, Issue , 2016, Pages 404-410

  Kim, Hahn ^a   Kim, Yeonjoon ^a   Kim, Jaewook ^a   Kim, Woo Youn ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; ELECTRONIC PROPERTIES; ISOMERS;

BUILDING UNITS; CARBON ALLOTROPES; COMPUTATIONAL STRATEGY; DIRAC CONES; FIRST BRILLOUIN ZONE; GRAPHYNE; PI CONJUGATION; RESONANCE ENERGIES;

ENERGY GAP;

EID: 84955313178     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2015.10.102     Document Type: Article

References (57)

1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, and et al. Electric field effect in atomically thin carbon films Science 306 2004 666 669
2. V. Georgakilas, M. Otyepka, A.B. Bourlinos, V. Chandra, N. Kim, K.C. Kemp, and et al. Functionalization of graphene: covalent and noncovalent approaches, derivatives and applications Chem. Rev. 112 2012 6156 6214
3. K.S. Kim, Y. Zhao, H. Jang, S.Y. Lee, J.M. Kim, K.S. Kim, and et al. Large-scale pattern growth of graphene films for stretchable transparent electrodes Nature 457 2009 706 710
4. Y. Li, L. Xu, H. Liua, and Y. Li Graphdiyne and graphyne: from theoretical predictions to practical construction Chem. Soc. Rev. 43 2014 2572 2586
5. E.L. Spitler, C.A. Johnson II, and M.M. Haley Renaissance of annulene Chemistry Chem. Rev. 106 2006 5344 5386
6. A.N. Enyashin, and A.L. Ivanovskii Graphene allotropes Phys. Stat. Sol. B 248 2011 1879 1883
7. A.L. Ivanovskii Graphynes and graphdyines Prog. Solid State Chem. 41 2013 1 19
8. J. Xi, D. Wang, and Z. Shuai Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles WIRES Comput. Mol. Sci. 5 2015 215 227
9. D. Malko, C. Neiss, F. Viñes, and A. Görling Competition for graphene: graphynes with direction-dependent Dirac cones Phys. Rev. Lett. 108 2012 086804
10. G. Li, Y. Li, H. Liu, Y. Guo, Y. Li, and D. Zhu Architecture of graphdiyne nanoscale films Chem. Commun. 46 2010 3256 3258
11. O.V. Ongun, and S. Ciraci Size dependence in the stabilities and electronic properties of α-graphyne and its boron nitride analogue J. Phys. Chem. C 117 2013 2175 2182
12. D.-H. Oh, J.M. Park, and K.S. Kim Structures and electronic properties of small carbon nanotube tori Phys. Rev. B 62 2000 1600 1603
13. F. Diederich, and Y. Rubin Synthetic approaches toward molecular and polymeric carbon allotropes Angew. Chem. Int. Ed. 31 1992 1101 1264
14. F. Diederich Carbon scaffolding: building acetylenic all-carbon and carbon-rich compounds Nature 369 1994 199 207
15. M.B. Nielsen, and F. Diederich Conjugated oligoenynes based on the diethynylethene unit Chem. Rev. 105 2005 1837 1867
16. F. Sondheimer, Y. Amiel, and R. Wolovsky Unsaturated macrocyclic compounds VIII. oxidation of terminal diacetylenes to large ring polyacetylenes with cupric acetate in pyridine. synthesis of five new macrocyclic rings J. Am. Chem. Soc. 81 1959 4600 4606
17. W.H. Okamura, and F. Sondheimer 1,3,7,9,13,15-Hexadehydro[18]annulene J. Am. Chem. Soc. 89 1967 5991 5992
18. F. Sondheimer, and R. Wolovsky Unsaturated macrocyclic compounds. XX1.l The synthesis of a series of fully conjugated macrocyclic polyene-polyynes (dehydro-annulenes) from 1,Li-hexadiyne J. Am. Chem. Soc. 84 1962 260 269
19. 6h-symmetry Tetrahedron Lett. 54 1998 2477 2496
20. V. Maraval, and R. Chauvin From macrocyclic oligo-acetylenes to aromatic ring carbomers Chem. Rev. 106 2006 5317 5343
21. H. Enozawa, M. Hasegawa, D. Takamatsu, K. Fukui, and M. Iyoda Synthesis of tris(tetrathiafulvaleno)dodecadehydro-[18]annulenes and their self-assembly Org. Lett. 8 2006 1917 1920
22. A.S. Andersson, K. Kilså, T. Hassenkam, J.P. Gisselbrecht, C. Boudon, M. Gross, and et al. Synthesis and characteristics of a nonaggregating tris(tetrathiafulvaleno)-dodecadehydroi[18]annulene Chem. Eur. J. 12 2006 8451 8459
23. J.M. Kehoe, J.H. Kiley, J.J. English, C.A. Johnson, R.C. Petersen, and M.M. Haley Carbon networks based on dehydrobenzoannulenes. 3. Synthesis of graphyne substructures Org. Lett. 2 2000 969 972
24. M.M. Haley Synthesis and properties of annulenic subunits of graphyne and graphdiyne nanoarchitectures Pure Appl. Chem. 80 2008 519 532
25. M.J. Schultz, X. Zhang, S. Unarunotai, D.-Y. Khang, Q. Cao, C. Wang, and et al. Synthesis of linked carbon monolayers: films, balloons, tubes, and pleated sheets Proc. Nat. Acad. Sci. (USA) 105 2008 7353 7358
26. G. Li, Y. Li, H. Liu, Y. Guo, Y. Li, and D. Zhu Architecture of graphdiyne nanoscale films Chem. Commun. 46 2010 3256 3258
27. J. Zhou, K. Lv, Q. Wang, X.S. Chen, Q. Sun, and P. Jena Electronic structures and bonding of graphyne sheet and its BN analog J. Chem. Phys. 134 2011 174701
28. L.D. Pan, L.Z. Zhang, B.Q. Song, S.X. Du, and H.J. Gao Graphyne- and graphdiyne-based nanoribbons: density functional theory calculations of electronic structures Appl. Phys. Lett. 98 2011 173102
29. G. Brunetto, P.A.S. Autreto, L.D. Machado, B.I. Santos, R.P.B. dos Santos, and D.S. Galvão Nonzero gap two-dimensional carbon allotrope from porous graphene J. Phys. Chem. C 116 2012 12810 12813
30. J.J. Zheng, X. Zhao, Y. Zhao, and X. Gao Two-dimensional carbon compounds derived from graphyne with chemical properties superior to those of graphene Sci. Rep. 3 2013 1271
31. W. Wu, W. Guo, and X.C. Zeng Intrinsic electronic and transport properties of graphyne sheets and nanoribbons Nanoscale 5 2013 9264 9276
32. Q. Peng, A.K. Dearden, J. Crean, L. Han, S. Liu, X. Wen, and et al. New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology Nanotechnol. Sci. Appl. 7 2014 1 29
33. Q. Yuana, and F. Ding Formation of carbyne and graphyne on transition metal surfaces Nanoscale 6 2014 12727 12731
34. B. Kang, and J.Y. Lee Electronic properties of a-graphyne nanotubes Carbon 84 2015 246 253
35. N. Narita, S. Nagai, S. Suzuki, and K. Nakao Optimized geometries and electronic structures of graphyne and its family Phys. Rev. B 58 1998 11009 11014
36. Q. Yue, S. Chang, I. Tan, and S. Qin Symmetry-dependent transport properties and bipolar spin filtering in zigzag α-graphyne nanoribbons Phys. Rev. B 86 2012 235448-8
37. J. Kang, J. Li, F. Wu, S.-S. Li, and J.-B. Xia Elastic, electronic, and optical properties of two-dimensional graphyne sheet J. Phys. Chem. C 115 2011 20466 20470
38. Q. Peng, W. Ji, and S. De Mechanical properties of graphyne monolayer: a first-principles study Phys. Chem. Chem. Phys. 14 2012 13385 13391
39. J. Mahmood, E.K. Lee, M. Jung, D. Shin, I.-Y. Jeon, S.-M. Jung, and et al. Nitrogenated holey two-dimensional structures Nat. Commun. 6 2015 6486
40. Y. Kim, and W.Y. Kim Universal structure conversion method for organic molecules: from atomic connectivity to 3D geometry Bull. Korean Chem. Soc. 36 2015 1769 1777
41. B. Aradi, B. Hourahine, and T. Frauenheim DFTB+, a sparse matrix-based implementation of the DFTB method J. Phys. Chem. A 111 2007 5678 5684
42. M. Gauss, A. Goez, and M. Elstner Parametrization and benchmark of DFTB3 for organic molecules J. Chem. Theory Comput. 9 2013 338 354
43. Y. Zhao, N.E. Schultz, and D.G. Truhlar Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions J. Chem. Theory Comput. 2 2006 364 382
44. T. Helgaker, W. Klopper, H. Koch, and J. Noga Basis-set convergence of correlated calculations on water J. Chem. Phys. 106 1997 9639 9646
45. S.K. Min, E.C. Lee, H.M. Lee, D.Y. Kim, D. Kim, and K.S. Kim Complete basis set limit of ab initio binding energies and geometrical parameters for various typical types of complexes J. Comput. Chem. 29 2008 1208 1221
46. E.C. Lee, D. Kim, P. Jurečka, P. Tarakeshwar, P. Hobza, and K.S. Kim Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems J. Phys. Chem. A 111 2007 3446 3457
47. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, and et al. Gaussian 09, Revision D.01 2009 Gaussian, Inc.
48. TURBOMOLE V6.4 2012 A Development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH 2007 Karlsruhe Germany Available from: http://www.turbomole.com
49. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
50. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 1996 11169 11186
51. P.E. Blochl Projector augmented-wave method Phys. Rev. B 50 1994-II 17953 17979
52. A. Togo, and I. Tanaka First principles phonon calculations in materials science Scr. Mater. 108 2015 1 5
53. L. Chaput, A. Togo, I. Tanaka, and G. Hug Phonon-phonon interactions in transition metals Phys. Rev. B 84 2011 094302
54. G.B. Kistiakowsky, J.R. Ruhoff, H.A. Smith, and W.E. Vaughan Heats of organic reactions. IV. Hydrogenation of some dienes and of benzene J. Am. Chem. Soc. 58 1936 146 153
55. Y. Cho, W.J. Cho, I.S. Youn, G. Lee, N.J. Singh, and K.S. Kim Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems Acc. Chem. Res. 47 2014 3321 3330
56. X. Tan, H. Shao, T. Hu, G. Liu, J. Jiang, and H. Jiang High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations Phys. Chem. Chem. Phys. 17 2015 22872 22881
57. H. Shin, S. Kang, J. Koo, H. Lee, J. Kim, and Y. Kwon Cohesion energetics of carbon allotropes: quantum Monte Carlo study J. Chem. Phys. 140 2014 114702