First-principles study of Li-intercalated carbon nanotube ropes

Physical Review Letters

Volumn 85, Issue 8, 2000, Pages 1706-1709

  Zhao, Jijun ^a   Buldum, Alper ^a   Han, Jie ^b   Lu, Jian Ping ^a  

^a The University of North Carolina at Chapel Hill   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; CARRIER CONCENTRATION; CHARGE TRANSFER; CRYSTAL SYMMETRY; DEFORMATION; INTERCALATION COMPOUNDS; LITHIUM; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROSCOPY;

NANOTUBE ROPES; SINGLE-WALLED NANOTUBES (SWNT);

NANOTUBES;

EID: 9744279974     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.1706     Document Type: Article

References (26)

1. M. S. Dresselhaus, G. Dressehaus, and P. C. Eklund, Science of Fullenrenes and Carbon Nanotubes (Academic Press, New York, 1996); Carbon Nanotube: Preparation and Properties, edited by T. Ebbesen (CRC Press, Boca Raton, FL, 1997); R. Saito, G. Dressehaus, and M. S. Dresselhaus, Physics Properties of Carbon Nanotubes (World Scientific, New York, 1998).
2. M. S. Dresselhaus, G. Dressehaus, and P. C. Eklund, Science of Fullenrenes and Carbon Nanotubes (Academic Press, New York, 1996); Carbon Nanotube: Preparation and Properties, edited by T. Ebbesen (CRC Press, Boca Raton, FL, 1997); R. Saito, G. Dressehaus, and M. S. Dresselhaus, Physics Properties of Carbon Nanotubes (World Scientific, New York, 1998).
3. M. S. Dresselhaus, G. Dressehaus, and P. C. Eklund, Science of Fullenrenes and Carbon Nanotubes (Academic Press, New York, 1996); Carbon Nanotube: Preparation and Properties, edited by T. Ebbesen (CRC Press, Boca Raton, FL, 1997); R. Saito, G. Dressehaus, and M. S. Dresselhaus, Physics Properties of Carbon Nanotubes (World Scientific, New York, 1998).
4. J. P. Lu and J. Han, Int. J. High Speed Electron. Syst. 9, 101 (1998).
5. P. M. Ajayan, Chem. Rev. 99, 1787 (1999).
6. A. Thess, R. Lee, P. Nikdaev, H. Dai, P. Petit, J. Robert, C. Xu, Y. H. Lee, S. G. Kim, A. G. Rinzler, D. T. Colbert, G. E. Scuseria, D. Tomanek, J. E. Fischer, and R. E. Smalley, Science 273, 483 (1996).
7. M. S. Dresselhaus and G. Dresselhaus, Adv. Phys. 30, 1399 (1981).
8. M. Winter, J. O. Besenhard, M. E. Spahr, and P. Novak, Adv. Mater. 10, 7259 (1998).
9. B. Gao, A. Kleinhammes, X. P. Tang, C. Bower, L. Fleming, Y. Wu, and O. Zhou, Chem. Phys. Lett. 307, 153 (1999).
10. B. Gao, C. Bower, J. D. Lorentzen, L. Fleming, A. Kleinhammes, X. P. Tang, L. E. McNeil, Y. Wu, and O. Zhou (unpublished).
11. Li Batteries, New Materials, Developments and Perspectives, edited by G. Pistoia (Elsevier, Amsterdam, 1994).
12. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, Phys. Rev. B 56, 1354 (1997); G. Ceder, Y. M. Chiang, D. R. Sadoway, M. K. Aydinol, Y. I. Jang, and B. Huang, Nature (London) 392, 694 (1998).
13. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, Phys. Rev. B 56, 1354 (1997); G. Ceder, Y. M. Chiang, D. R. Sadoway, M. K. Aydinol, Y. I. Jang, and B. Huang, Nature (London) 392, 694 (1998).
14. Y. Miyamoto, A. Rubio, X. Blase, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 74, 2993 (1995).
15. G. Gao, T. Çaǧin, and W. A. Goddard III, Phys. Rev. Lett. 80, 5556 (1998).
16. G. Galli and A. Pasquarello, in Computational Simulation in Chemical Physics, edited by M. P. Allen and D. J. Tildesley (Kluwer and Academic, Dordrecht, The Netherlands and New York, 1993), p. 261.
17. Increasing plane-wave cutoff from 35 to 45 Ry has no significant effect on our results. For example, the intercalation potential (shown in Fig. 4) changes from 3.44 to 3.6 eV. We have also carried out multi-k point calculation for selected systems and found the Γ point approximation is reasonable.
18. N. Troullier and J. L. Martins, Solid State Commun. 74, 13 (1990); Phys. Rev. B 43, 1993 (1991). The pseudopotential is generated by the Fhi98PP program: M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
19. N. Troullier and J. L. Martins, Solid State Commun. 74, 13 (1990); Phys. Rev. B 43, 1993 (1991). The pseudopotential is generated by the Fhi98PP program: M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
20. N. Troullier and J. L. Martins, Solid State Commun. 74, 13 (1990); Phys. Rev. B 43, 1993 (1991). The pseudopotential is generated by the Fhi98PP program: M. Fuchs and M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
21. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
22. CASTEP is an ah initio program with plane-wave pseudopotential package distributed by MSI.
23. Solid State Physics, edited by H. Enrenreich and F. Spaepen (Academic Press, New York, 1994), Vol. 48.
24. A. M. Rao, P. C. Eklund, S. Bandow, A. Thess, and R. E. Smalley, Nature (London) 388, 257 (1997).
25. Y. Wu et al. (unpublished).
26. S. Suzuki, C. Bower, Y. Matanabe, and O. Zhou, Appl. Phys. Lett. 76, 4007 (2000).