C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: Prediction by ab initio density functional calculations

Journal of the American Chemical Society

Volumn 131, Issue 5, 2009, Pages 1682-1683

  Du, Aijun ^a   Chen, Ying ^a   Zhu, Zhonghua ^b   Lu, Gaoqing ^a   Smith, Sean C ^a  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; SYNTHESIS (CHEMICAL);

AB INITIO; DEGREE OF CONTROL; DENSITY-FUNCTIONAL CALCULATIONS; DIRECT SYNTHESIS; DIRECT-GAP SEMICONDUCTOR; HYBRID CONNECTION; MOLECULAR DYNAMICS SIMULATIONS; NANO-DEVICES; NANORIBBONS; NARROW BAND GAP; POTENTIAL APPLICATIONS; ROOM TEMPERATURE; SINGLE-WALLED NANOTUBE;

NANOTUBES;

BORON CARBONITRIDE NANOTUBE; CARBON NANOTUBE; GRAPHENE; MULTI WALLED NANOTUBE; NANORIBBON; SINGLE WALLED NANOTUBE; UNCLASSIFIED DRUG; BORON CARBONITRIDE; BORON DERIVATIVE; QUANTUM DOT;

AB INITIO CALCULATION; ARTICLE; CHEMICAL REACTION; CONDUCTANCE; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; PREDICTION; ROOM TEMPERATURE; SEMICONDUCTOR; STRUCTURE ANALYSIS; SYNTHESIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY;

BORON COMPOUNDS; MODELS, CHEMICAL; MODELS, MOLECULAR; NANOTUBES, CARBON; QUANTUM DOTS;

EID: 67849127161     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja809053x     Document Type: Article

References (28)

1. Iijima. S. Nature 1991, 354. 56.
2. (a) Kawaguchi. M. Adi:. Mater. 1997, 9, 8.
3. (b) Stephan. O.; Ajayan, P. M.; Colliex, C; Redlich, P.; Lambert, J. M.; Bemier, P.; Lefin. P. Science 1994, 266. 1683.
4. (a) Kim. S. Y.; Park, J. H.; Choi. H. C; ahn, J. P.; Hou, J. Q.; Kang, H. S. J. Am. Chem. Soc. 2007. 129. 1705.
5. (b) Mivamoto. Y.; Rubio. A.: Cohen, M. L.; Louie, S. G. Phys. Rev. B 1994. 50. 4976.
6. (a) Blase. X.; Charlier, J.-Ch.; De Vita, A.; Car. R. Appl. Phys. Lett. 1997, 70. 197.
7. (b) Blase. X.: Charlier. J.-Ch.; De Vita, A.; Car. R. Appl. Phys. A 1999. 68. 293.
8. (c) Azevedo. S.; de Paiva. R.; Kaschny. J. R. J. Phis.: Condens. Matter 2006. 18. 10871.
9. (d) Azevedo. S.; de Paiva. R. Europ'hys. Lett. 2006, 75, 126.
10. (a) Wang. W. L.; Bai, X. D.; Liu. K. H.; Xu. Z.; Golberg. D.; Bando. Y.; Wang, E. G. J. Am. Chem. Soc. 2006. 128, 6530.
11. (b) Xu, Z.; Lu. W. G.; Wang. W. L.; Gu. C. Z.; Liiu, K. H.; Bai, X. D.: Wang. E. G.; Dai. H. J. Adv. Mater. 2008, 20, 3615.
12. (a) Enouz. S.; Stephan, O.: Coehon. J. L.: Colliex, C; Loiseau. A. Nano Lett. 2007, 7, 1856.
13. (b) Raidongia, K.; Jagadeesan, D.; Upadhyay-Kahaly, M.; Waehmare. U. V.; Pad. S. K.; Esvvaramoorthv, M.; Rao. C. N. R. J Mater. Chem. 2008. 18, 83.
14. (a) Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva. I. V.; Firsob. A. A. Science 2004. 306. 666.
15. (b) Berger. C; Song. Z. M.; Li. X. B.; Wu. X. S.; Brown, N.; Naud. C; Mavo, D.; Li, T. B.; Hass. J.; Marchenkov. A. N.; Conrad. E. H.; First, P. N.; de Heer. W. A. Science 2006, 312, 1191.
16. (a) Falko, V. Nat. Phys. 2007, 3. 151.
17. (b) Geim, A. K.; Novoselov, K. S. Nat. Mater. 2007, 6. 183.
18. (a) Barone. V.; Peralta, J. E. Nana Lett. 2008. 8, 2210.
19. (b) Park, C. Ft.; Louie, S. G. Nano Lett. 2008, 8. 2200.
20. (c) Du, A. J.; Smith, S. C; Lu. G. Q. Chem. Phys. Lett. 2007. 447, 181.
21. (d)Chen, Z. G.: Zou. J.: Liu, G.; Li, F.; Wang, Y.; Wang, L. Z.; Yuan. X. L.; Sekiguchi, f.: Cheng. H. M.; Cheng. Lu. G. Q. ACS Nano 2008. 2. 2183.
22. Du, A. J.; Smith, S. C; Lu, G. Q. Natio Lett. 2007, 7, 3349.
23. (a) Kresse. G.; Furthmuller, J. Cornyut. Mater. Sci. 1996. 6, 15.
24. (b) Kresse. G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169.
25. (a) Watanabe, M. O.; Itoh, S.; Sasaki, T.; Mizushima, K. Phys. Rev. Lett. 1996, 77, 187.
26. (b) Note that the real band gap is expected to be larger than that predicted in a LDA-DFT calculation since LDA is well known to underestimate band gaps.
27. (a) CPMD, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997.
28. (b) Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55. 2471.