Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations

Journal of Computational Chemistry

Volumn 33, Issue 6, 2012, Pages 652-658

  Kaukonen, M ^a   Gulans, A ^a   Havu, P ^a   Kauppinen, E ^a  

^a AALTO UNIVERSITY   (Finland)

Author keywords

carbon nanotubes; DFT; force filed; molecular mechanics; van der Waals

Indexed keywords

CARBON-CARBON INTERACTION; DFT; FORCE FIELDS; FORCE FILED; LENNARD JONES; LENNARD-JONES PARAMETERS; MOLECULAR MECHANICS SIMULATION; SMALL DIAMETER CARBON NANOTUBES; VAN DER WAALS;

CARBON NANOTUBES; DENSITY FUNCTIONAL THEORY; MOLECULAR MECHANICS; QUANTUM THEORY;

VAN DER WAALS FORCES;

EID: 84856721741     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22884     Document Type: Article

References (50)

1. P. Harris, Carbon Nanotube Sci 2009.
2. R. Baughman, A. Zakhidov, W. De Heer, Science 2002, 297, 787.
3. M. Burghard, Surf Sci Rep 2005, 58, 1.
4. C. Liu, Y. Fan, M. Liu, H. Cong, H. Cheng, M. Dresselhaus, Science 1999, 286, 1127.
5. K. Gong, F. Du, Z. Xia, M. Durstock, L. Dai, Science 2009, 323, 760.
6. P. Kamat, Nano Today 2006, 1, 20.
7. Y. Maniwa, K. Matsuda, H. Kyakuno, S. Ogasawara, T. Hibi, H. Kadowaki, S. Suzuki, Y. Achiba, H. Kataura, Nat Mater 2007, 6, 135.
8. N. Kam, M. O'Connell, J. Wisdom, H. Dai, Proc Natl Acad Sci USA 2005, 102, 11600.
9. K. Koga, G. Gao, H. Tanaka, X. Zeng, Nature 2001, 412, 802.
10. A. Striolo, A. Chialvo, K. Gubbins, P. Cummings, J Chem Phys 2005, 122, 234712.
11. Y. Tu, P. Xiu, R. Wan, J. Hu, R. Zhou, H. Fang, Proc Nat Acad Sci 2009, 106, 18120.
12. J. Kleis, E. Schröder, P. Hyldgaard, Phys Rev B 2008, 77, 205422.
13. A. Gulans, M. Puska, R. Nieminen, Phys Rev B 2009, 79, 201105.
14. J. Klimeš, D. Bowler, A. Michaelides, Phys Rev B 2011, 83, 195131.
15. G. Lithoxoos, J. Samios, Y. Carissan, J Phys Chem C 2008, 112, 16725.
16. D. Feller, K. D. Jordan, J Phys Chem A 2000, 104, 9971.
17. M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, E. Kaxiras, J Chem Phys 2001, 114, 5149.
18. U. Zimmerli, M. Parrinello, P. Koumoutsakos, J Chem Phys 2004, 120, 2693.
19. S. Grimme, J Comput Chem 2004, 25, 1463.
20. P. Jurečka, J. Černý, P. Hobza, D. Salahub, J Comput Chem 2007, 28, 555.
21. A. Tkatchenko, M. Scheffler, Phys Rev Lett 2009, 102, 073005.
22. G. Hummer, J. Rasaiah, J. Noworyta, Nature 2001, 414, 188.
23. J. Soler, E. Artacho, J. Gale, A. García, J. Junquera, P. Ordejõn, D. Sánchez-Portal, J Phys: Condens Matter 2002, 14, 2745.
24. G. Kresse, J. Furthmuller, Comput Mater Sci 1996, 6, 15.
25. M. Dion, H. Rydberg, E. Schröder, D. Langreth, B. Lundqvist, Phys Rev Lett 2004, 92, 246401.
26. E. Artacho, D. Sánchez-Portal, P. Ordejõn, A. García, J. M. Soler, Phys Status Solidi B 1999, 215, 809.
27. J. Soler, E. Artacho, J. Gale, A. García, J. Junquera, P. Ordejõn, D. Sánchez-Portal, J Phys: Condens Matter 2002, 14, 2745.
28. F. A. Bulat, L. Couchman, W. Yang, Nano Lett 2009, 9, 1759.
29. S. F. Boys, F. Bernardi, Mol Phys 1970, 19, 553.
30. G. Kresse, D. Joubert, Phys Rev B 1999, 59, 1758.
31. D. Van Der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. Mark, H. Berendsen, J Comput Chem 2005, 26, 1701.
32. W. Jorgensen, D. Maxwell, J. Tirado-Rives, J Am Chem Soc 1996, 118, 11225.
33. G. Kaminski, R. Friesner, J. Tirado-Rives, W. Jorgensen, J Phys Chem B 2001, 105, 6474.
34. C. Oostenbrink, A. Villa, A. Mark, W. Van Gunsteren, J Comput Chem 2004, 25, 1656.
35. R. Veiga, D. Tomanek, Available at, 2009. Accessed on December 4, 2011.
36. P. Atkins, J. de Paula, R. Friedman, In Quanta, Matter and Charge, Vol. 1; Oxford University Press: Oxford, UK, 2009, pp. 233-238.
37. J. Seminario, Int J Quantum Chem 1996, 60, 1271.
38. R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem Phys Lett 1989, 162, 165.
39. A. Becke, Phys Rev A 1988, 38, 3098.
40. J. Perdew, Phys Rev B 1986, 33, 8822.
41. A. Schafer, H. Horn, R. Ahlrichs, J Chem Phys 1992, 97, 2571.
42. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem Phys Lett 1995, 240, 283.
43. D. Sánchez-Portal, E. Artacho, J. M. Soler, A. Rubio, P. Ordejõn, Phys Rev B 1999, 59, 12678.
44. S. Joseph, N. R. Aluru, Phys Rev Lett 2008, 101, 064502.
45. L. X. Benedict, S. G. Louie, M. L. Cohen, Phys Rev B 1995, 52, 8541.
46. B. Kozinsky, N. Marzari, Phys Rev Lett 2006, 96, 166801.
47. S. Fratiloiu, S. M. Fonseca, F. C. Grozema, H. D. Burrows, M. L. Costa, A. Charas, J. Morgado, L. D. A. Siebbeles, J Phys Chem C 2007, 111, 5812.
48. S. Cambré, B. Schoeters, S. Luyckx, E. Goovaerts, W. Wenseleers, Phys Rev Lett 2010, 104, 207401.
49. T. Werder, J. Walther, R. Jaffe, T. Halicioglu, P. Koumoutsakos, J Phys Chem B 2003, 107, 1345.
50. P. Söderhjelm, U. Ryde, J Comput Chem 2009, 30, 750.