Understanding the microscopic processes that govern the charge-induced deformation of carbon nanotubes

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 15, 2009, Pages

  Pastewka, Lars ^a,b   Koskinen, Pekka ^b,c   Elsässer, Christian ^a,b   Moseler, Michael ^a,b  

^a FRAUNHOFER INSTITUTE FOR MECHANICS OF MATERIALS IWM   (Germany)

^b UNIVERSITY OF FREIBURG   (Germany)

^c UNIVERSITY OF JYVÄSKYLÄ   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 72449174934     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.155428     Document Type: Article

References (72)

1. S. Iijima and T. Ichihashi, Nature (London) 363, 603 (1993). 10.1038/363603a0
2. S. Iijima, Nature (London) 354, 56 (1991). 10.1038/354056a0
3. J. Gao, M. E. Itkis, A. Yu, E. Bekyarova, B. Zhao, and R. C. Haddon, J. Am. Chem. Soc. 127, 3847 (2005). 10.1021/ja0446193
4. T. Laha, A. Agarwal, T. McKechnie, and S. Seal, Mater. Sci. Eng., A 381, 249 (2004). 10.1016/j.msea.2004.04.014
5. S. Guo, R. Sivakumar, and Y. Kagawa, Adv. Eng. Mater. 9, 84 (2007). 10.1002/adem.200600169
6. M. P. Anantram and F. Léonard, Rep. Prog. Phys. 69, 507 (2006). 10.1088/0034-4885/69/3/R01
7. A. M. Fennimore, T. D. Yuzvinsky, W.-Q. Han, M. S. Fuhrer, J. Cumings, and A. Zettl, Nature (London) 424, 408 (2003). 10.1038/nature01823
8. P. Poncharal, Z. L. Wang, D. Ugarte, and W. A. de Heer, Science 283, 1513 (1999). 10.1126/science.283.5407.1513
9. V. H. Ebron, Z. Yang, D. J. Seyer, M. E. Kozlov, J. Oh, H. Xie, J. Razal, L. J. Hall, J. P. Ferraris, A. G. MacDiarmid, and Ray H. Baughman, Science 311, 1580 (2006). 10.1126/science.1120182
10. R. H. Baughman, C. Cui, A. A. Zakhidov, Z. Iqbal, J. N. Barisci, G. M. Spinks, G. G. Wallace, A. Mazzoldi, D. D. Rossi, A. G. Rinzler, Oliver Jaschinski, Siegmar Roth, and Miklos Kertesz, Science 284, 1340 (1999). 10.1126/science.284.5418.1340
11. S. V. Ahir and E. M. Terentjev, Nature Mater. 4, 491 (2005). 10.1038/nmat1391
12. A. Z. Hartman, M. Jouzi, R. L. Barnett, and J. M. Xu, Phys. Rev. Lett. 92, 236804 (2004). 10.1103/PhysRevLett.92.236804
13. C. Li, E. T. Thostenson, and T.-W. Chou, Compos. Sci. Technol. 68, 1227 (2008). 10.1016/j.compscitech.2008.01.006
14. Y. Zhang and S. Iijima, Phys. Rev. Lett. 82, 3472 (1999). 10.1103/PhysRevLett.82.3472
15. S. Lu, S. V. Ahir, E. M. Terentjev, and B. Panchapakesan, Appl. Phys. Lett. 91, 103106 (2007). 10.1063/1.2780059
16. S. Lu and B. Panchapakesan, Nanotechnology 18, 305502 (2007). 10.1088/0957-4484/18/30/305502
17. S. Lu, Y. Liu, N. Shao, and B. Panchapakesan, Nanotechnology 18, 065501 (2007). 10.1088/0957-4484/18/6/065501
18. S. V. Ahir, E. M. Terentjev, S. X. Lu, and B. Panchapakesan, Phys. Rev. B 76, 165437 (2007). 10.1103/PhysRevB.76.165437
19. S. V. Ahir and E. M. Terentjev, Phys. Rev. Lett. 96, 133902 (2006). 10.1103/PhysRevLett.96.133902
20. S. V. Ahir, A. M. Squires, A. R. Tajbakhsh, and E. M. Terentjev, Phys. Rev. B 73, 085420 (2006). 10.1103/PhysRevB.73.085420
21. H.-J. Butt, K. Graf, and M. Kappl, Physics and Chemistry of Interfaces (Wiley-VCH, Weinheim, 2003).
22. G. Sun, J. Kürti, M. Kertesz, and R. H. Baughman, J. Phys. Chem. B 107, 6924 (2003). 10.1021/jp022629p
23. M. Verissimo-Alves, B. Koiller, H. Chacham, and R. B. Capaz, Phys. Rev. B 67, 161401 (R) (2003). 10.1103/PhysRevB.67.161401
24. G. Sun, J. Kürti, M. Kertesz, and R. H. Baughman, J. Am. Chem. Soc. 124, 15076 (2002). 10.1021/ja020616j
25. J. W. Mintmire and C. T. White, Phys. Rev. Lett. 81, 2506 (1998). 10.1103/PhysRevLett.81.2506
26. C. T. White and J. W. Mintmire, Nature (London) 394, 29 (1998). 10.1038/27801
27. L. Yang and J. Han, Phys. Rev. Lett. 85, 154 (2000). 10.1103/PhysRevLett. 85.154
28. Y. N. Gartstein, A. A. Zakhidov, and R. H. Baughman, Phys. Rev. B 68, 115415 (2003). 10.1103/PhysRevB.68.115415
29. Y. N. Gartstein, A. A. Zakhidov, and R. H. Baughman, Phys. Rev. Lett. 89, 045503 (2002). 10.1103/PhysRevLett.89.045503
30. W. Guo and Y. Guo, Phys. Rev. Lett. 91, 115501 (2003). 10.1103/PhysRevLett.91.115501
31. C. Li and T.-W. Chou, Carbon 45, 922 (2007). 10.1016/j.carbon.2007.01.004
32. C.-Y. Li and T.-W. Chou, Nanotechnology 17, 4624 (2006). 10.1088/0957-4484/17/18/015
33. J. Weissmüller, R. N. Viswanath, D. Kramer, P. Zimmer, R. Würschum, and H. Gleiter, Science 300, 312 (2003). 10.1126/science.1081024
34. D. Kramer and J. Weissmüller, Surf. Sci. 601, 3042 (2007). 10.1016/j.susc.2007.05.005
35. J. Weissmüller and D. Kramer, Langmuir 21, 4592 (2005). 10.1021/la047838a
36. Y. Umeno, C. Elsässer, B. Meyer, P. Gumbsch, M. Nothacker, J. Weissmüller, and F. Evers, Europhys. Lett. 78, 13001 (2007). 10.1209/0295-5075/78/13001
37. F. Weigend, F. Evers, and J. Weissmüller, Small 2, 1497 (2006). 10.1002/smll.200600232
38. M. Finnis, Interatomic Forces in Condensed Matter (Oxford University Press, Oxford, 2004).
39. By appropriately choosing Mx the forces on individual atoms are also included in that definition of pressure. Hence, the framework developed in this paper also provides a definition of orbital-resolved forces which can be used to study charge-induced relaxations.
40. M. Arroyo and T. Belytschko, Phys. Rev. B 69, 115415 (2004). 10.1103/PhysRevB.69.115415
41. R. M. Martin, Electronic Structure (Cambridge University Press, Cambridge, 2004).
42. J. W. Mintmire, B. I. Dunlap, and C. T. White, Phys. Rev. Lett. 68, 631 (1992). 10.1103/PhysRevLett.68.631
43. P. R. Wallace, Phys. Rev. 71, 622 (1947). 10.1103/PhysRev.71.622
44. R. Saito, M. Fujita, G. Dresselhaus, and M. S. Dresselhaus, Phys. Rev. B 46, 1804 (1992). 10.1103/PhysRevB.46.1804
45. N. Hamada, S. I. Sawada, and A. Oshiyama, Phys. Rev. Lett. 68, 1579 (1992). 10.1103/PhysRevLett.68.1579
46. D. Porezag, Th. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B 51, 12947 (1995). 10.1103/PhysRevB.51.12947
47. We use the HOTBIT code; P. Koskinen and V. Mäkinen, Comp. Mater. Sci. (to be published).
48. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998). 10.1103/PhysRevB.58.7260
49. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302
50. R. Saito, G. Dresselhaus, and M. S. Dresselhaus, Physical Properties of Carbon Nanotubes (Imperial College Press, London, 1998).
51. P. Koskinen, H. Hakkinen, G. Seifert, S. Sanna, Th. Frauenheim, and M. Moseler, New J. Phys. 8, 9 (2006). 10.1088/1367-2630/8/1/009
52. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
53. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
54. We checked against PBE calculations with no noticeable difference in the obtained results.
55. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
56. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
57. E. Bitzek, P. Koskinen, F. Gähler, M. Moseler, and P. Gumbsch, Phys. Rev. Lett. 97, 170201 (2006). 10.1103/PhysRevLett.97.170201
58. H. Gerischer, R. McIntyre, D. Scherson, and W. Storck, J. Phys. Chem. 91, 1930 (1987). 10.1021/j100291a049
59. D. B. Mawhinney, V. Naumenko, A. Kuznetsova, J. T. Yates, Jr., J. Liu, and R. E. Smalley, Chem. Phys. Lett. 324, 213 (2000). 10.1016/S0009-2614(00) 00526-1
60. A. Hirsch, Angew. Chem., Int. Ed. 41, 1853 (2002). 10.1002/1521- 3773(20020603)41:11<1853::AID-ANIE1853>3.0.CO;2-N
61. J. D. Jackson, Classical Electrodynamics (John Wiley & Sons, New York, 1998).
62. M. W. Deem, J. M. Newsam, and S. K. Sinha, J. Phys. Chem. 94, 8356 (1990). 10.1021/j100384a066
63. P. J. Stiles, J. B. Hubbard, and R. F. Kayser, J. Chem. Phys. 77, 6189 (1982). 10.1063/1.443819
64. J. Cumings and A. Zettl, Science 289, 602 (2000). 10.1126/science.289. 5479.602
65. A. N. Kolmogorov and V. H. Crespi, Phys. Rev. Lett. 85, 4727 (2000). 10.1103/PhysRevLett.85.4727
66. F. Wang, G. Dukovic, L. E. Brus, and T. F. Heinz, Science 308, 838 (2005). 10.1126/science.1110265
67. E. Malić, M. Hirtschulz, F. Milde, A. Knorr, and S. Reich, Phys. Rev. B 74, 195431 (2006). 10.1103/PhysRevB.74.195431
68. S. V. Goupalov, Phys. Rev. B 72, 195403 (2005). 10.1103/PhysRevB.72. 195403
69. P. N. D'yachkov and H. Hermann, J. Appl. Phys. 95, 399 (2004). 10.1063/1.1629149
70. M. Buttiker, J. Phys.: Condens. Matter 5, 9361 (1993). 10.1088/0953-8984/5/50/017
71. P. Pomorski, L. Pastewka, C. Roland, H. Guo, and J. Wang, Phys. Rev. B 69, 115418 (2004). 10.1103/PhysRevB.69.115418
72. P. Pomorski, C. Roland, H. Guo, and J. Wang, Phys. Rev. B 67, 161404 (R) (2003). 10.1103/PhysRevB.67.161404