Bending modes, elastic constants and mechanical stability of graphitic systems

Carbon

Volumn 49, Issue 1, 2011, Pages 62-69

  Savini, G ^a,b   Dappe, Y J ^c   Oberg S ^d   Charlier, J C ^e   Katsnelson, M I ^a   Fasolino, A ^a  

^a RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c CNRS   (France)

^d LULEÅ UNIVERSITY OF TECHNOLOGY   (Sweden)

^e UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BENDING MODES; DENSITY-FUNCTIONAL CALCULATIONS; MISORIENTATIONS; ORDER OF MAGNITUDE; RANDOM STACKING; TURBOSTRATIC; ULTRA-LOW FRICTION;

ELASTIC CONSTANTS; MECHANICAL STABILITY;

MECHANICAL PROPERTIES;

EID: 78049530747     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2010.08.042     Document Type: Article

References (46)

1. V.I. Klimenkov Behavior of graphite in nuclear reactor stacks Atom Energy 10 5 1962 439 450
2. T.E. Evans, R.A. Moyer, K.H. Burrell, M.E. Fenstermacher, I. Joseph, and A.W. Leonard Edge stability and transport control with resonant magnetic perturbations in collisionless tokamak plasmas Nature Phys 2 2006 419 423
3. F. Scaffidi-Argentina, V. Safronov, I. Arkhipov, N. Arkhipov, V. Bakhtin, and V. Barsuk Erosion mechanisms and products in graphite targets under simulated disruption conditions J Nucl Mater 283-287 2 2000 1111 1115
4. 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
5. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, M.I. Katsnelson, and I.V. Grigorieva Two-dimensional gas of massless Dirac fermions in graphene Nature 438 2005 197 200
6. Y. Zhang, Y. Tan, H.L. Stormer, and P. Kim Experimental observation of the quantum Hall effect and Berry's phase in graphene Nature 438 2005 201 204
7. X. Li, X. Wang, L. Zhang, S. Lee, and H. Dai Chemically derived, ultrasmooth graphene nanoribbon semiconductors Science 319 2008 1229 1232
8. Y. Hernandez, V. Nicolosi, M. Lotya, F.M. Blighe, Z. Sun, and S. De High-yield production of graphene by liquid-phase exfoliation of graphite Nature Nanotechnol 3 2008 563 568
9. D.A. Siegel, C.G. Hwang, A.V. Fedorov, and A. Lanzara Quasifreestanding multilayer graphene films on the carbon face of SiC Phys Rev B 81 2010 241417-4
10. T.M.G. Mohiuddin, A. Lombardo, R.R. Nair, A. Bonetti, G. Savini, and R. Jalil Uniaxial strain in graphene by Raman spectroscopy: G peak splitting, Grüneisen parameters, and sample orientation Phys Rev B 79 20 2009 205433 205438
11. I.M. Lifshitz On the thermal properties of chain and layered structures at low temperatures Zh Eks Teor Fiz 22 4 1952 475 486
12. A. Bosak, M. Krisch, M. Mohr, J. Maultzsch, and C. Thomsen Elasticity of single-crystalline graphite: inelastic X-ray scattering study Phys Rev B 75 15 2007 153408-4
13. O.L. Blakslee, D.G. Proctor, E.J. Seldin, G.B. Spence, and T. Weng Elastic constants of compression-annealed pyrolytic graphite J Appl Phys 41 8 1979 3373 3382
14. E.J. Seldin, and C.W. Nezbeda Elastic constants and electron-microscope observations of neutron-irradiated compression-annealed pyrolytic and single-crystal graphite J Appl Phys 41 8 1970 3389 3400
15. I. Suarez-Martinez, A.A. El-Barbary, G. Savini, and M.I. Heggie First-principles simulations of boron diffusion in graphite Phys Rev Lett 98 1 2007 015501 015504
16. N. Troullier, and J.L. Martins Efficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalization Phys Rev B 43 11 1991 8861 8869
17. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, and G.-M. Rignanese First-principles computation of material properties: the ABINIT software project Comput Mater Sci 25 3 2002 478 492
18. P.R. Briddon, and R. Jones LDA calculations using a basis of gaussian orbital Phys Stat Sol (b) 217 1 2000 131 171
19. J.P. Perdew, and A. Zunger Self-interaction correction to density-functional approximations for many-electron systems Phys Rev B 23 10 1981 5048 5079
20. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 18 1996 3865 3868
21. F. Tournus, J.-C. Charlier, and P. Melinon Mutual orientation of two C60 molecules: an ab initio study J Chem Phys 122 9 2005 094315 094319
22. J.-C. Charlier, X. Gonze, and J.-P. Michenaud First-principles study of the stacking effect on the electronic properties of graphite(s) Carbon 32 2 1994 289 299
23. It is clear that GGA (leading to a distance of 4.2 and energy of 2-3 meV/atom) seriously underestimates the interlayer binding energy and is in strong disagreement for the geometry. Thus, even if LDA is unable to describe the dispersion interactions, it is a better choice than the GGA as far as the geometry and energy differences are concerned.
24. N. Mounet, and N. Marzari First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives Phys Rev B 71 20 2005 205214-14
25. J.-C. Charlier, X. Gonze, and J.-P. Michenaud Graphite interplanar bonding: electronic delocalization and van der Waals interaction Europhys Lett 28 6 1994 403 408
26. Y.J. Dappe, M.A. Basanta, F. Flores, and J. Ortega Weak chemical interaction and van der Waals forces between graphene layers: a combined density functional and intermolecular perturbation theory approach Phys Rev B 74 20 2006 205434 205439
27. J.P. Lewis, K.R. Glaesemann, G.A. Voth, J. Fritsch, A.A. Demkov, and J. Ortega Further developments in the local-orbital density-functional-theory tight-binding method Phys Rev B 64 19 2001 195103 195110
28. Y.J. Dappe, J. Ortega, and F. Flores Intermolecular interaction in density functional theory: application to carbon nanotubes and fullernes Phys Rev B 79 16 2009 165409 165410
29. M. Born, and K. Huang Dynamical Theory of Crystal Lattices 1954 Oxford University Press New York
30. A. Fasolino, J.H. Los, and M.I. Katsnelson Intrinsic ripples in graphene Nature Mater 6 2007 858 861
31. E. Kaxiras, and M.S. Duesbery Free energies of generalized stacking faults in Si and implications for the brittle-ductile transition Phys Rev Lett 70 24 1993 3752 3755
32. A.N. Kolmogorov, and V.H. Crespi Registry-dependent interlayer potential for graphitic system Phys Rev B 71 23 2005 235415 235416
33. A.N. Kolmogorov, and V.H. Crespi Smoothest bearings: interlayer sliding in multiwalled carbon nanotubes Phys Rev Lett 85 22 2000 4727 4730
34. A.N. Kolmogorov, V.H. Crespi, M.H. Schleier-Smith, and J.C. Ellenbogen Nanotube-substrate interactions: distinguishing carbon nanotubes by the helical angle Phys Rev Lett 92 8 2004 085503 085504
35. S. Scandolo, M. Bernasconi, G.L. Chiarotti, P. Focher, and E. Tosatti Pressure-induced transformation path of graphite to diamond Phys Rev Lett 74 20 1995 4015 4018
36. I. Suarez-Martinez, G. Savini, G. Haffenden, J.-M. Campanera, and M.I. Heggie Dislocations of burgers vector c/2 in graphite Phys Stat Sol (c) 4 8 2007 2958 2962
37. L.A. Girifalco, and R.A. Ladd Energy of cohesion, compressibility, and the potential energy functions of the graphite system J Chem Phys 25 1956 693 697
38. L.X. Benedict, N.G. Chopra, M.L. Cohen, A. Zettl, S.G. Louie, and V.H. Crespi Microscopic determination of the interlayer binding energy in graphite Chem Phys Lett 286 5-6 1998 490 496
39. R. Zacharia, H. Ulbricht, and T. Hertel Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons Phys Rev B 69 15 2004 155406 155407
40. M.H. Grimsditch, and A.K. Ramdas Brillouin scattering in diamond Phys Rev B 11 8 1975 3139 3148
41. E. Schreiber, O.L. Anderson, and N. Soga Elastic Constants and Their Measurement 1973 McGraw-Hill New York
42. 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
43. M. Hanfland, H. Beister, and K. Syassen Graphite under pressure: equation of state and first-order Raman modes Phys Rev B 39 17 1989 12598 12603
44. Y.X. Zhao, and I.L. Spain X-ray diffraction data for graphite to 20 GPa Phys Rev B 40 2 1989 993 997 to estimate Ba they inadvertently used the planar bulk modulus instead of using the linear one (see Schreiber et al. [41]).
45. M. Dienwiebel, G.S. Verhoeven, N. Pradeep, J.W.M. Frenken, J.A. Heimberg, and H.W. Zandbergen Superlubricity of graphite Phys Rev Lett 92 12 2004 126101 126104
46. J. Cumings, and A. Zettl Low-friction nanoscale linear bearing realized from multiwall carbon nanotubes Science 289 5479 2000 602 604