Atomic and electronic structure of divacancies in carbon nanotubes

Physical Review B - Condensed Matter and Materials Physics

Volumn 77, Issue 16, 2008, Pages

  Berber, Savas ^a,b   Oshiyama, Atsushi ^a,c  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b GEBZE TECHNICAL UNIVERSITY   (Turkey)

^c UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 41749089788     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.77.165405     Document Type: Article

References (30)

1. S. Iijima, Nature (London) NATUAS 0028-0836 10.1038/354056a0 354, 56 (1991).
2. Y.-H. Kim, J. Choi, K. J. Chang, and D. Tománek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.125420 68, 125420 (2003).
3. P. O. Lehtinen, A. S. Foster, Y. Ma, A. V. Krasheninnikov, and R. M. Nieminen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.187202 93, 187202 (2004).
4. A. V. Rode, E. G. Gamaly, A. G. Christy, J. G. Fitz Gerald, S. T. Hyde, R. G. Elliman, B. Luther-Davies, A. I. Veinger, J. Androulakis, and J. Giapintzakis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.054407 70, 054407 (2004).
5. S. Berber and D. Tománek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.233404 69, 233404 (2004).
6. J. Y. Huang, S. Chen, Z. Q. Wang, K. Kempa, Y. M. Wang, S. H. Jo, G. Chen, M. S. Dresselhaus, and Z. F. Ren, Nature (London) NATUAS 0028-0836 10.1038/439281a 439, 281 (2006).
7. A. G. Nasibulin, Nat. Nanotechnol. NNAABX 1748-3387 10.1038/nnano.2007.37 2, 156 (2007).
8. A. V. Krasheninnikov and K. Nordlund, J. Vac. Sci. Technol. B JVTBD9 1071-1023 10.1116/1.1463728 20, 728 (2002).
9. Y. Miyamoto, S. Berber, M. Yoon, A. Rubio, and D. Tománek, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.05.070 392, 209 (2004).
10. Y. Ma, P. O. Lehtinen, A. S. Foster, and R. M. Nieminen, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/6/1/068 6, 68 (2004).
11. A. J. Lu and B. C. Pan, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.92.105504 92, 105504 (2004).
12. S. Berber and A. Oshiyama, Physica B (Amsterdam) 376-377, 272 (2006). 0921-4526
13. A. Hashimoto, K. Suenaga, A. Gloter, K. Urita, and S. Iijima, Nature (London) NATUAS 0028-0836 10.1038/nature02817 430, 870 (2004).
14. S. Zhang, S. Meilke, R. Khare, D. Troya, R. Ruoff, G. Schatz, and T. Belytschko, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.115403 71, 115403 (2005).
15. A. V. Krasheninnikov, P. O. Lehtinen, A. S. Foster, and R. M. Nieminen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.10.106 418, 132 (2006).
16. J. Kotakoski, A. V. Krasheninnikov, and K. Nordlund, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.245420 74, 245420 (2006).
17. G.-D. Lee, C.-Z. Wang, J. Yu, E. Yoon, N.-M. Hwang, and K.-M. Ho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.165413 76, 165413 (2007).
18. G.-D. Lee, C. Z. Wang, E. Yoon, N.-M. Hwang, D.-Y. Kim, and K. M. Ho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.205501 95, 205501 (2005).
19. R. Amorim, A. Fazzio, A. Antonelli, F. Novaes, and A. daSilva, Nano Lett. NALEFD 1530-6984 10.1021/nl071217v 7, 2459 (2007).
20. A. A. El-Barbary, R. H. Telling, C. P. Ewels, M. I. Heggie, and P. R. Briddon, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.144107 68, 144107 (2003).
21. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
22. J. Junquera, O. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.235111 64, 235111 (2001).
23. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.R10441 53, R10441 (1996).
24. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002).
25. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
26. The same calculations were done with and without the floating orbitals of vacant atoms. The results and conclusions are not affected by the lack of floating orbitals, but the total energies are affected by less than 0.2 eV per unit cell.
27. In this study, the divacancy formation energy EDV is defined as EDV = Ed - (Np -2) × (Ep / Np), where Ed is the total energy of the defective tube, Ep is the total energy of the perfect tube, and Np is the number of atoms in the perfect tube.
28. N. Hamada, S.-I. Sawada, and A. Oshiyama, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.1579 68, 1579 (1992).
29. S. W. D. Bailey, D. Tománek, Y.-K. Kwon, and C. J. Lambert, Europhys. Lett. EULEEJ 0295-5075 10.1209/epl/i2002-00161-8 59, 75 (2002).
30. T. Cohen-Karni, L. Segev, O. Srur-Lavi, S. R. Cohen, and E. Joselevich, Nat. Nanotechnol. NNAABX 1748-3387 10.1038/nnano.2006.57 1, 36 (2006).