Structure and electronic properties of armchair boron nitride nanotubes

Journal of Molecular Structure: THEOCHEM

Volumn 817, Issue 1-3, 2007, Pages 137-145

  Nirmala, V ^a   Kolandaivel, P ^a  

^a BHARATHIAR UNIVERSITY   (India)

Author keywords

Atoms in molecules; Boron nitride nanotubes; Density functional theory; Mulliken population analysis; Natural bond orbital; Natural population analysis; Topological properties

Indexed keywords

EID: 34547655851     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.04.033     Document Type: Article

References (37)

1. Iijima S. Nature 354 (1991) 56
2. Baughman R.H., Zakhidev A.A., and De Heer W.A. Science 297 (2002) 787
3. Bethune D.S., Kiang C.H., de Vries M.S., Gorman G., Savoy R., Vasquez J., and Bayers R. Nature (London) 363 (1993) 605
4. Guerret-Piecourt C., Bouar Y.Le., Loiseau A., and Pascard H. Nature (London) 372 (1994) 761
5. Stephan O., Ajayan P.M., Colliex C., Redich Ph., Lambert J.M., Bernier P., and Lefin P. Science 266 (1994) 1683
6. Weng-Siehv Z., Cherrey K., Chopra N.G., Blase X., Miyamoto Y., Rubio A., Cohen M.L., Louie S.G., Zettl A., and Gronsky R. Phys. Rev. B. 51 (1995) 11229
7. Rubio A., Corkill J.L., and Cohen M.L. Phys. Rev. B 49 (1994) 5081
8. Saito R., Dresselhaus G., and Dresselhaus M.S. Physical Properties of Carbon Nanotubes (1998), Imperial College Press., London
9. Blase X., Rubio A., Louie S.G., and Cohen M.L. Phys. Rev. B 51 (1994) 6868
10. Xiang H.J., Yang J., Hou J.G., and Shizhu Q. Phys. Rev. B. 68 (2003) 035427
11. Javey A., Kim H., Brink M., Wang Q., Ural A., Guo J., Mcintyre P., Meeuen P., Lundstrom M., and Dai H. Nat. Mat. 1 (2002) 241
12. Blase X., Rubio A., Louie S.G., and Cohen M.L. Europhys. Lett. 28 (1994) 335
13. Loiseau A., Willaime F., Demoncy N., Hug G., and Pascard H. Phys. Rev. Lett. 76 (1996) 4737
14. Rubio A., Corkill J.L., and Cohen M.L. Phys. Rev. B. 49 (1994) 5081
15. Blasé X., Rubio A., Louie S.G., and Cohen M.L. Europhys. Lett. 28 (1994) 335
16. Chopra N.G., Luyken J., Cherry K., Crespi V.H., Cohen M.L., Louie S.G., and Zettl A. Science 269 (1995) 966
17. Lee R.S., Gavillet J., Lamy de la Chapelle M., Loiseau A., Cochon J.-L., Pigache D., Thibault J., and Willaime F. Phys. Rev. B. 64(R) (2001) 21405
18. Chang C.W., Fennimore A.M., Afanasiev A., Okawa D., Ikino T., Garcia H., Li D., Majumdar A., and Zettl A. Phys. Rev. Lett. 97 (2006) 85901
19. Mele E.J., and Kral P. Phys. Rev. Lett. 88 (2002) 056803
20. Hernandez E., Goze C., Bernier P., and Rubio A. Phys. Rev. Lett. 80 (1998) 4502
21. Blase X., Charlier J.-C., De Vita A., and Car R. Appl. Phys. A. 68 (2004) 293
22. Fowler P.W., Rogers K.M., Seifert G., Terrones M., and Terrones H. Chem. Phys. Lett. 299 (1999) 359
23. Pokropivny V.V., Skorokhod V.V., Oleinik G.S., Kurdyumov A.V., Bartnitskaya T.S., Pokropivny A.V., Sisonyuk A.G., and Scheichenko D.M. Solid State Chem. 154 (2000) 214
24. Hirano T., Oku T., and Suganuma K. Diamond Relat. Mater. 9 (2000) 625
25. Erkoc S. J. Mol. Struct. (THEOCHEM). 542 (2001) 89
26. Ooi N., Rajan V., Gottlieb J., Catherine Y., and Adams J.B. Model. Simul. Mater. Sci. Eng. 14 (2006) 515
27. Y.-K. Kwon, .
28. Dewar M.J.S., Zoebisch E.G., Healy E.F., and Stewart J.J.P. J. Am. Chem. Soc. 107 (1985) 3902
29. M. J. Frisch, et al., Gaussian98W, Revision A.11.2, Gaussian, Inc., Pittsburgh PA, 2001.
30. Bader R.F.W. Atoms in Molecules, A Quantum Theory (1990), Oxford Science Publication/Clarendon Press, London
31. MORPHY98, a program written by P.L.A. Popelier with a contribution from R.G.A. Bone, UMIST, Manchester, England, EU, 1998.
32. E.D. Gledening, A.E. Reed, J.A. Carpenter, F. Weinhold, NBO Version 3.1.
33. Pease R.S. Acta Crystallogr. 5 (1952) 356
34. Nirmala V., and Kolandaivel P. Int. J. Nanosci. 4 (2005) 377
35. Hou S., Shen Z., Zheng J., Zhao X., and Xue Z. Chem. Phys. Lett. 393 (2004) 179
36. Blasé X., Rubio A., Louie S.G., and Cohen M.L. Europhys. Lett. 28 (1994) 335
37. Hou S., Shen Z., Zhao X., and Xue Z. Chem. Phys. Lett. 373 (2003) 308