Mechanism of Li adsorption on carbon nanotube-fullerene hybrid system: A first-principles study

ACS Applied Materials and Interfaces

Volumn 3, Issue 4, 2011, Pages 1186-1194

  Koh, Wonsang ^a,b   Choi, Ji Il ^a   Donaher, Kevin ^c   Lee, Seung Geol ^a   Jang, Seung Soon ^a  

^a Georgia Institute of Technology   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^c Department of Earth and Environmental Sciences   (United States)

Author keywords

carbon nanotubes; density functional theory; fullerenes; hybrid carbon material; Li adsorption mechanism

Indexed keywords

ADSORPTION MECHANISM; CHARGE REDISTRIBUTION; CHARGE TRANSPORT PROPERTIES; ENERGY DENSITY; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES STUDY; HYBRID CARBON MATERIAL; HYBRID MATERIAL SYSTEMS; LI ADSORPTION MECHANISM; LI ADSORPTIONS; LI ATOMS; SINGLE-WALL CARBON NANOTUBES; SPACE BETWEEN; SURFACE AREA;

ADSORPTION; CARBON NANOTUBES; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; ELECTRONIC PROPERTIES; FULLERENES; HYBRID COMPUTERS; HYBRID MATERIALS; HYBRID SYSTEMS; MOLECULAR ORBITALS; SINGLE-WALLED CARBON NANOTUBES (SWCN); TRANSPORT PROPERTIES;

LITHIUM;

EID: 84862833161     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/am200018w     Document Type: Article

References (50)

1. Postma, H. W. C.; Teepen, T.; Yao, Z.; Grifoni, M.; Dekker, C. Science 2001, 293, 76-79
2. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Science 2004, 306, 666-669
3. Baughman, R. H.; Zakhidov, A. A.; de Heer, W. A. Science 2002, 297, 787-792
4. Kong, J.; Franklin, N. R.; Zhou, C.; Chapline, M. G.; Peng, S.; Cho, K.; Dai, H. Science 2000, 287, 622-625
5. Tarascon, J. M.; Armand, M. Nature 2001, 414, 359-367
6. Dahn, J. R.; Zheng, T.; Liu, Y. H.; Xue, J. S. Science 1995, 270, 590-593
7. Bellucci, S. Phys. Status Solidi C 2005, 2, 34-47
8. Hong, S.; Myung, S. Nat. Nanotechnol. 2007, 2, 207-208
9. Yu, M.-F.; Lourie, O.; Dyer, M. J.; Moloni, K.; Kelly, T. F.; Ruoff, R. S. Science 2000, 287, 637-640
10. Nalimova, V. A.; Sklovsky, D. E.; Bondarenko, G. N.; Alvergnat-Gaucher, H.; Bonnamy, S.; Beéguin, F. Synth. Met. 1997, 88, 89-93
11. Che, G.; Lakshmi, B. B.; Fisher, E. R.; Martin, C. R. Nature 1998, 393, 346-349
12. Maurin, G.; Bousquet, C.; Henn, F.; Bernier, P.; Almairac, R.; Simon, B. Chem. Phys. Lett. 1999, 312, 14-18
13. Dubot, P.; Cenedese, P. Phys. Rev. B 2001, 6324, 241402
14. Zhao, J.; Buldum, A.; Han, J.; Ping, Lu, J. Phys. Rev. Lett. 2000, 85, 1706
15. Kar, T.; Pattanayak, J.; Scheiner, S. J. Phys. Chem. A 2001, 105, 10397-10403
16. Yang, J.; Liu, H. J.; Chan, C. T. Phys. Rev. B 2001, 64, 085420
17. Duclaux, L. Carbon 2002, 40, 1751-1764
18. Liu, Y.; Yukawa, H.; Morinaga, M. Comput. Mater. Sci. 2004, 30, 50-56
19. Udomvech, A.; Kerdcharoen, T.; Osotchan, T. Chem. Phys. Lett. 2005, 406, 161-166
20. Zhao, M. W.; Xia, Y. Y.; Liu, X. D.; Tan, Z. Y.; Huang, B. D.; Li, F.; Ji, Y. J.; Song, C. Phys. Lett. A 2005, 340, 434-439
21. Khantha, M.; Cordero, N. A.; Alonso, J. A.; Cawkwell, M.; Girifalco, L. A. Phys. Rev. B 2008, 78, 115430
22. Meunier, V.; Kephart, J.; Roland, C.; Bernholc, J. Phys. Rev. Lett. 2002, 88, 075506
23. Garau, C.; Frontera, A.; Quinonero, D.; Costa, A.; Ballester, P.; Deya, P. M. Chem. Phys. Lett. 2003, 374, 548-555
24. Zhao, M.; Xia, Y.; Mei, L. Phys. Rev. B 2005, 71, 165413
25. Nishidate, K.; Hasegawa, M. Phys. Rev. B 2005, 71, 245418
26. Gao, B.; Kleinhammes, A.; Tang, X. P.; Bower, C.; Fleming, L.; Wu, Y.; Zhou, O. Chem. Phys. Lett. 1999, 307, 153-157
27. Claye, A. S.; Fischer, J. E.; Huffman, C. B.; Rinzler, A. G.; Smalley, R. E. J. Electrochem. Soc. 2000, 147, 2845-2852
28. Zhou, Z.; Gao, X. P.; Yan, J.; Song, D. Y.; Morinaga, M. J. Phys. Chem. B 2004, 108, 9023-9026
29. Zhou, Z.; Zhao, J. J.; Gao, X. P.; Chen, Z. F.; Yan, J.; Schleyer, P. V.; Morinaga, M. Chem. Mater. 2005, 17, 992-1000
30. Shimoda, H.; Gao, B.; Tang, X. P.; Kleinhammes, A.; Fleming, L.; Wu, Y.; Zhou, O. Phys. Rev. Lett. 2001, 88, 015502
31. Gao, B.; Bower, C.; Lorentzen, J. D.; Fleming, L.; Kleinhammes, A.; Tang, X. P.; McNeil, L. E.; Wu, Y.; Zhou, O. Chem. Phys. Lett. 2000, 327, 69-75
32. Arai, M.; Utsumi, S.; Kanamaru, M.; Urita, K.; Fujimori, T.; Yoshizawa, N.; Noguchi, D.; Nishiyama, K.; Hattori, Y.; Okino, F.; Ohba, T.; Tanaka, H.; Kanoh, H.; Kaneko, K. Nano Lett. 2009, 9, 3694-3698
33. Smith, B. W.; Monthioux, M.; Luzzi, D. E. Nature 1998, 396, 323-324
34. Okada, S.; Saito, S.; Oshiyama, A. Phys. Rev. Lett. 2001, 86, 3835-3838
35. Kawasaki, S.; Mai, Y.; Hirose, M. Mater. Res. Bull. 2009, 44, 415-417
36. Nasibulin, A. G.; Pikhitsa, P. V.; Jiang, H.; Brown, D. P.; Krasheninnikov, A. V.; Anisimov, A. S.; Queipo, P.; Moisala, A.; Gonzalez, D.; Lientschnig, G.; Hassanien, A.; Shandakov, S. D.; Lolli, G.; Resasco, D. E.; Choi, M.; Tomanek, D.; Kauppinen, E. I. Nat. Nano 2007, 2, 156-161
37. Meng, T.; Wang, C.-Y.; Wang, S.-Y. Phys. Rev. B 2008, 77, 033415
38. Li, C.; Chen, Y. H.; Wang, Y. B.; Iqbal, Z.; Chhowalla, M.; Mitra, S. J. Mater. Chem. 2007, 17, 2406-2411
39. Li, C.; Mitra, S. Appl. Phys. Lett. 2007, 91, 253112-3
40. Li, Y. F.; Kaneko, T.; Hatakeyama, R. Nanotechnology 2008, 19, 415201
41. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
42. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533
43. Delley, B. J. Chem. Phys. 1990, 92, 508-517
44. Delley, B. J. Chem. Phys. 2000, 113, 7756-7764
45. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
46. Mulliken, R. S. J. Chem. Phys. 1955, 23, 2338-2342
47. Segall, M. D.; Pickard, C. J.; Shah, R.; Payne, M. C. Mol. Phys. 1996, 89, 571-577
48. Koh, W.; Choi, J. I.; Lee, S. G.; Lee, W. R.; Jang, S. S. Carbon 2011, 49, 286-293
49. Sun, Q.; Jena, P.; Wang, Q.; Marquez, M. J. Am. Chem. Soc. 2006, 128, 9741-9745
50. K.P. Huber G. H. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, NY, 1979.