First-principles study of Li adsorption in a carbon nanotube-fullerene hybrid system

Carbon

Volumn 49, Issue 1, 2011, Pages 286-293

  Koh, Wonsang ^a   Choi, Ji I ^b   Lee, Seung G ^b   Lee, Wang R ^c   Jang, Seung Soon ^b  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b Georgia Institute of Technology   (United States)

^c Chonbuk National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

A-CARBON; ADSORPTION ENERGIES; ADSORPTION MECHANISM; ADSORPTION SITE; CLUSTER FORMATIONS; DENSITY OF STATE; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES STUDY; HYBRID MATERIAL SYSTEMS; LI ADSORPTIONS; LI ATOMS; SINGLE-WALL CARBON NANOTUBES;

ADSORPTION; CARBON NANOTUBES; ELECTRIC GROUNDING; ELECTRON AFFINITY; ELECTRONIC PROPERTIES; FULLERENES; HYBRID COMPUTERS; HYBRID MATERIALS; HYBRID SYSTEMS; SINGLE-WALLED CARBON NANOTUBES (SWCN);

LITHIUM;

EID: 78049528876     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2010.09.022     Document Type: Article

References (35)

1. J.M. Tarascon, and M. Armand Issues and challenges facing rechargeable lithium batteries Nature 414 6861 2001 359 367
2. J.R. Dahn, T. Zheng, Y.H. Liu, and J.S. Xue Mechanisms for lithium insertion in carbonaceous materials Science 270 5236 1995 590 593
3. S. Bellucci Carbon nanotubes: physics and applications Phys Stat Sol (c) 2 1 2005 34 47
4. S. Hong, and S. Myung Nanotube electronics - a flexible approach to mobility Nat Nanotechnol 2 4 2007 207 208
5. M.-F. Yu, O. Lourie, M.J. Dyer, K. Moloni, T.F. Kelly, and R.S. Ruoff Strength and breaking mechanism of multiwalled carbon nanotubes under tensile load Science 287 5453 2000 637 640
6. L. Duclaux Review of the doping of carbon nanotubes (multiwalled and single-walled) Carbon 40 10 2002 1751 1764
7. G. Maurin, C. Bousquet, F. Henn, P. Bernier, R. Almairac, and B. Simon Electrochemical intercalation of lithium into multiwall carbon nanotubes Chem Phys Lett 312 1 1999 14 18 (Pubitemid 129556567)
8. J. Zhao, A. Buldum, J. Han, and J. Ping Lu First-principles study of Li-intercalated carbon nanotube ropes Phys Rev Lett 85 8 2000 1706
9. P. Dubot, and P. Cenedese Modeling of molecular hydrogen and lithium adsorption on single-wall carbon nanotubes Phys Rev B 6324 24 2001 241402
10. T. Kar, J. Pattanayak, and S. Scheiner Insertion of lithium ions into carbon nanotubes: an ab initio study J Phys Chem A 105 45 2001 10397 10403
11. J. Yang, H.J. Liu, and C.T. Chan Theoretical study of alkali-atom insertion into small-radius carbon nanotubes to form single-atom chains Phys Rev B 64 8 2001 085420
12. V. Meunier, J. Kephart, C. Roland, and J. Bernholc Ab initio investigations of lithium diffusion in carbon nanotube systems Phys Rev Lett 88 7 2002 075506
13. B. Gao, A. Kleinhammes, X.P. Tang, C. Bower, L. Fleming, and Y. Wu Electrochemical intercalation of single-walled carbon nanotubes with lithium Chem Phys Lett 307 3-4 1999 153 157
14. A.S. Claye, J.E. Fischer, C.B. Huffman, A.G. Rinzler, and R.E. Smalley Solid-state electrochemistry of the Li single wall carbon nanotube system J Electrochem Soc 147 8 2000 2845 2852
15. Z. Zhou, X.P. Gao, J. Yan, D.Y. Song, and M. Morinaga Enhanced lithium absorption in single-walled carbon nanotubes by boron doping J Phys Chem B 108 26 2004 9023 9026
16. Z. Zhou, J.J. Zhao, X.P. Gao, Z.F. Chen, J. Yan, and P.V. Schleyer Do composite single-walled nanotubes have enhanced capability for lithium storage? Chem Mater 17 5 2005 992 1000
17. 60 in a carbon nanotube Phys Rev Lett 86 17 2001 3835 3838
18. A.G. Nasibulin, P.V. Pikhitsa, H. Jiang, D.P. Brown, A.V. Krasheninnikov, and A.S. Anisimov A novel hybrid carbon material Nat Nano 2 3 2007 156 161
19. T. Meng, C.-Y. Wang, and S.-Y. Wang First-principles study of a hybrid carbon material: imperfect fullerenes covalently bonded to defective single-walled carbon nanotubes Phys Rev B 77 3 2008 033415
20. A. Rochefort Electronic and transport properties of carbon nanotube peapods Phys Rev B 67 11 2003 115401
21. H. Shimoda, B. Gao, X.P. Tang, A. Kleinhammes, L. Fleming, and Y. Wu Lithium intercalation into opened single-wall carbon nanotubes: storage capacity and electronic properties Phys Rev Lett 88 1 2001 015502
22. B. Gao, C. Bower, J.D. Lorentzen, L. Fleming, A. Kleinhammes, and X.P. Tang Enhanced saturation lithium composition in ball-milled single-walled carbon nanotubes Chem Phys Lett 327 1-2 2000 69 75
23. 60 pillaring method Nano Lett 9 11 2009 3694 3698
24. 60 encapsulated single-walled carbon nanotubes Mater Res Bull 44 2 2009 415 417
25. 60 Chem Phys Lett 182 1 1991 5 11
26. B. Delley An all-electron numerical-method for solving the local density functional for polyatomic-molecules J Chem Phys 92 1 1990 508 517
27. B. Delley From molecules to solids with the DMol(3) approach J Chem Phys 113 18 2000 7756 7764
28. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 18 1996 3865 3868
29. J.P. Perdew, K. Burke, and Y. Wang Generalized gradient approximation for the exchange-correlation hole of a many-electron system Phys Rev B 54 23 1996 16533
30. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys Rev B 13 12 1976 5188 5192
31. R.S. Mulliken Electronic population analysis on Lcao-Mo molecular wave functions.3. Effects of hybridization on overlap and gross Ao populations J Chem Phys 23 12 1955 2338 2342
32. M.D. Segall, C.J. Pickard, R. Shah, and M.C. Payne Population analysis in plane wave electronic structure calculations Mol Phys 89 2 1996 571 577
33. 60 Phys Rev Lett 66 20 1991 2637 2640
34. Q. Sun, P. Jena, Q. Wang, and M. Marquez First-principles study of hydrogen storage on Li12C60 J Am Chem Soc 128 30 2006 9741 9745
35. K.P. Huber GH. Constants of diatomic molecules. Van Nostrand Reinhold: New York, NY; 1979.