Functionalization of carbon nanotubes through the chemical binding of atoms and molecules

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 3, 2003, Pages 334051-334054

  Fagan, Solange B ^a   Da Silva, Antônio J R ^b   Mota, R ^a   Baierle, R J ^c   Fazzio, A ^b  

^a FEDERAL UNIVERSITY OF SANTA MARIA   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

^c CENTRO UNIVERSITÁRIO FRANCISCANO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON;

ARTICLE; ATOM; CALCULATION; CHEMICAL BINDING; CONDUCTOR; ELECTRONICS; MATHEMATICAL ANALYSIS; MOLECULAR STABILITY; MOLECULE;

EID: 0037852311     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (41)

1. S. Iijima, Nature (London) 354, 56 (1991).
2. Carbon Nanotubes: Synthesis, Structure, Properties, and Applications, edited by M. S. Dresselhaus, G. Dresselhaus, and Ph. Avouris, Topics in Applied Physics Vol. 80 (Springer- Verlag, Berlin, 2001).
3. T. W. Odom, J.-L. Huang, P. Kim, and C. M. Lieber, J. Phys. Chem. B 104, 2794 (2000).
4. C. Dekker, Phys. Today 52 (5), 22 (1999).
5. J. Nygard, D. H. Cobden, M. Bockrath, P. L. McEuen, and P. E. Lindelof, Appl. Phys. A: Mater. Sci. Process. 69, 297 (1999).
6. O. Stephan, P. M. Ajayan, C. Colliex, P. Redlich, J. M. Lambert, P. Bernier, and P. Leffin, Science 266, 1683 (1994).
7. R. S. Lee, H. J. Kim, J. E. Fischer, A. Thess, and R. E. Smalley, Nature (London) 388, 255 (1997).
8. D. L. Carroll, Ph. Redlich, X. Blase, J.-C. Charlier, S. Curran, P. M. Ajayan, S. Roth, and M. Rühle, Phys. Rev. Lett. 81, 2332 (1998).
9. B. Ruzicka, L. Degiorgi, R. Gaal, L. Thien-Nga, R. Bacsa, J.-P. Salvetat, and L. Forró, Phys. Rev. B 61, R2468 (2000).
10. J. Kong, N. R. Franklin, C. Zhou, M. G. Chapline, S. Peng, K. Cho, and H. Dai, Science 287, 622 (2000).
11. P. G. Collins, K. Bradley, M. Ishigami, and A. Zettl, Science 287, 1801 (2000).
12. A. S. Claye, N. M. Nemes, A. Jánossy, and J. E. Fischer, Phys. Rev. B 62, R4845 (2000).
13. J. Kong, M. G. Chapline, and H. Dai, Adv. Mater. 13, 1384 (2001).
14. K. Liu, Ph. Avouris, R. Martel, and W. K. Hsu, Phys. Rev. B 63, 161404 (2001).
15. H. Shimoda, B. Gao, X. P. Tang, A. Kleinhammes, L. Fleming, Y. Wu, and O. Zhou, Phys. Rev. Lett. 88, 015502 (2002).
16. J.-Y. Yi and J. Bernholc, Phys. Rev. B 47, 1708 (1993).
17. H. J. Choi, J. Ihm, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 84, 2917 (2000).
18. S. Peng and K. Cho, Nanotechnology 11, 57 (2000).
19. R. J. Baierle, S. B. Fagan, R. Mota, A. J. R. da Silva, and A. Fazzio, Phys. Rev. B 64, 085413 (2001).
20. O. Gülseren, T. Yildirim, and S. Ciraci, Phys. Rev. Lett. 87, 116802 (2001).
21. P. E. Lammert, V. H. Crespi, and A. Rubio, Phys. Rev. Lett. 87, 136402 (2001).
22. 2 as a reference, we obtain a negative formation energy of approximately 0.3 eV. Therefore the creation of Si substitutional defects may be achieved by appropriately choosing the source of Si atoms.
23. J. L. Fye and M. F. Jarrold, J. Phys. Chem. A 101, 1836 (1997).
24. T. Kimura, T. Sugai, and H. Shinohara, Chem. Phys. Lett. 256, 269 (1996).
25. C. Ray, M. Pellarin, J. L. Lermé, J. L. Vialle, M. Broyer, X. Blase, P. Mélinon, P. Kéghélian, and A. Perez, Phys. Rev. Lett. 80, 5365 (1998).
26. M. Pellarin, C. Ray, J. L. Lermé, J. L. Vialle, M. Broyer, X. Blase, P. Kéghélian, P. Mélinon, and A. Perez, J. Chem. Phys. 110, 6927 (1999).
27. I. Fuks, I. V. Kityk, J. Kasperczyk, J. Berdowski, and I. Schirmer, Chem. Phys. Lett. 353, 7 (2002).
28. 3 like, and as a result there is the appearance of an empty level in the gap.
29. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864B (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, 1133A (1965).
30. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864B (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, 1133A (1965).
31. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10 441 (1996); D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
32. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10 441 (1996); D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
33. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
34. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J. M. Soler, Phys. Status Solidi B 215, 809 (1999).
35. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
36. M. Kaftory, M. Kapon, and M. Botoshansky, in The Chemistry of Organic Silicon Compounds, edited Z. Rappoport and Y. Apeloig (Wiley & Sons Ltd., UK, 1998), Vol. 2, Chap. 5.
37. J. Y. Corey, in The Chemistry of Organic Silicon Compounds, edited by S. Patai and Z. Rappoport (Wiley & Sons Ltd., UK, 1989), Chap. 1.
38. Even though the DFT-LDA is well known to underestimate the energy gap, it provides reliable results for the trends in the position of levels in the gap (Ref. 37). As we are mostly interested in qualitative trends, our approximations should be sufficient for this purpose.
39. A. Fazzio, A. Janotti, A. J. R. da Silva, and R. Mota, Phys. Rev. B 61, R2401 (2000); M. J. Puska, S. Pöykkö, M. Pesola, and R. M. Nieminen, ibid. 58, 1318 (1998).
40. A. Fazzio, A. Janotti, A. J. R. da Silva, and R. Mota, Phys. Rev. B 61, R2401 (2000); M. J. Puska, S. Pöykkö, M. Pesola, and R. M. Nieminen, ibid. 58, 1318 (1998).
41. R. Becerra and R. Walsh, in The Chemistry of Organic Silicon Compounds, edited by Z. Rappoport and Y. Apeloig (Wiley & Sons Ltd., UK, 1998), Vol. 2, Chap. 4.