Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: Ab initio molecular dynamics simulation

Chemical Physics Letters

Volumn 595-596, Issue , 2014, Pages 185-191

  Oguri, Tomoya ^a   Shimamura, Kohei ^b   Shibuta, Yasushi ^a   Shimojo, Fuyuki ^b   Yamaguchi, Shu ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b KUMAMOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOND STRENGTH (CHEMICAL); CARBON NANOTUBES; ETHANOL; MOLECULAR DYNAMICS; MOLECULES; NICKEL; SYNTHESIS (CHEMICAL); YARN;

AB INITIO MOLECULAR DYNAMICS SIMULATION; BOND DISSOCIATION; BOND DISSOCIATION ENERGIES; CARBON NANOTUBE SYNTHESIS; CONTINUOUS SIMULATION; ENERGY DIFFERENCES; FRAGMENT MOLECULES; NICKEL SURFACES;

DISSOCIATION;

EID: 84896850103     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2014.02.002     Document Type: Article

References (50)

1. S. Iijima Nature 354 1991 56
2. H. Dai, A.G. Rinzler, P. Nikolaev, A. Thess, D.T. Colbert, and R.E. Smalley Chem. Phys. Lett. 260 1996 471
3. J.E. Herrera, L. Balzano, A. Borgna, W.E. Alvarez, and D.E. Resasco J. Catal. 204 2001 129
4. S. Maruyama, R. Kojima, Y. Miyauchi, S. Chiashi, and M. Kohno Chem. Phys. Lett. 360 2002 229
5. S. Hofmann et al. Nano Lett. 7 2007 602
6. H. Yoshida, S. Takeda, T. Uchiyama, H. Kohno, and Y. Homma Nano Lett. 8 2008 2082
7. A.-C. Dupuis Prog. Mater. Sci. 50 2005 929
8. C. Journet, M. Picher, and V. Jourdain Nanotechnology 23 2012 142001
9. Y. Shibuta, and S. Maruyama Chem. Phys. Lett. 382 2003 381
10. F. Ding, A. Rosen, and K. Bolton J. Chem. Phys. 121 2004 2775
11. J. Zhao, A. Martinez-Limia, and P.B. Balbuena Nanotechnology 16 2005 S575
12. Y. Shibuta, and J.A. Elliott Chem. Phys. Lett. 427 2006 365
13. Y. Shibuta, and S. Maruyama Chem. Phys. Lett. 437 2007 218
14. H. Amara, C. Bichara, and F. Ducastelle Phys. Rev. Lett. 100 2008 056105
15. A.J. Page, S. Irle, and K. Morokuma J. Phys. Chem. C 114 2010 8206
16. E.C. Neyts, Y. Shibuta, A.C.T. van Duin, and A. Bogaerts ACS Nano 4 2010 6665
17. Y. Shibuta Diamond Relat. Mater. 20 2011 334
18. J.A. Elliott, Y. Shibuta, H. Amara, C. Bichara, and E.C. Neyts Nanoscale 5 2013 6662
19. Y. Shibuta, and S. Maruyama Comput. Mater. Sci. 39 2007 842
20. H. Zhu, K. Suenaga, J. Wei, K. Wang, and D. Wu J. Cryst. Growth 310 2008 5473
21. F. Ding, A.R. Harutyunyan, and B.I. Yakobson Proc. Natl. Acad. Sci. 106 2009 2506
22. K.K.K. Koziol, C. Ducati, and A.H. Windle Chem. Mater. 22 2010 4904
23. X. Li, W. Cai, L. Colombo, and R.S. Ruoff Nano Lett. 9 2009 4268
24. H. Ago, Y. Ogawa, M. Tsuji, S. Mizuno, and H. Hibino J. Phys. Chem. Lett. 3 2012 2228
25. R.S. Weatherup, B. Dlubak, and S. Hofmann ACS Nano 6 2012 9996
26. K. Hata, D.N. Futaba, K. Mizuno, T. Namai, M. Yumura, and S. Iijima Science 306 2004 1362
27. T. Tomie, S. Inoue, Y. Iba, and Y. Matsumura Chem. Phys. Lett. 536 2012 104
28. R. Xiang et al. ACS Nano 7 2013 3095
29. R. Georgiadis, E.R. Fisher, and P.B. Armentrout J. Am. Chem. Soc. 111 1989 4251
30. Å.M.L. ∅iestad, and E. Uggerud Chem. Phys. 262 2000 169
31. M. Ichihashi, T. Hanmura, R.T. Yadav, and T. Kondow J. Phys. Chem. A 104 2000 11885
32. S. Inoue, and S. Maruyama Jpn. J. Appl. Phys. 47 2008 1931
33. A.C.T. van Duin, S. Dasgupta, F. Lorant, and W.A. Goddard III J. Phys. Chem. A 105 2001 9396
34. J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III J. Phys. Chem. C 114 2010 5675
35. W. Somers, A. Bogaerts, A.C.T. van Duin, and E.C. Neyts J. Phys. Chem. C 116 2012 20958
36. K. Shimamura, T. Oguri, Y. Shibuta, S. Ohmura, F. Shimojo, and S. Yamaguchi J. Phys. Conf. Ser. 454 2013 012022
37. T. Oguri, K. Shimamura, Y. Shibuta, F. Shimojo, and S. Yamaguchi J. Phys. Chem. C 117 2013 9983
38. Y. Shibuta, R. Arifin, K. Shimamura, T. Oguri, F. Shimojo, and S. Yamaguchi Chem. Phys. Lett. 565 2013 92
39. P.E. Blöchl Phys. Rev. B 50 1994 17953
40. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
41. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
42. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
43. F. Shimojo, R.K. Kalia, A. Nakano, and P. Vashishta Comput. Phys. Commun. 140 2001 303
44. M. Tuckerman, B.J. Berne, and G.J. Martyna J. Chem. Phys. 97 1992 1990
45. W.G. Hoover Phys. Rev. A 31 1985 1695
46. R.S. Mulliken J. Chem. Phys. 23 1955 1833
47. F. Shimojo, A. Nakano, R.K. Kalia, and P. Vashishta Phys. Rev. E 77 2008 066103
48. S.J. Blanksby, and C.B. Ellison Acc. Chem. Res. 36 2003 255
49. M. Melander, V. Latsa, and K. Laasonen J. Chem. Phys. 139 2013 164320
50. P. Atkins, and J. de Paula Atkins' Physical Chemistry 9th ed. 2009 Oxford University Press Oxford, UK