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Structures and properties of single walled (n,n) BN nanotubes doped with the C atom at different positions are studied by the DFT B3LYP/3-21G(d) theoretical method combined with the one-dimensional (1D) periodic boundary conditions. Their structure parameters, energies, stabilities, band structures and the energy gaps are explored. For the BN nanotubes doped with the C atom at different positions, the C atom concentrations x=1/4n (n=3–9) are examined. It is found that the N site tubes are almost undistorted and more stable. The band gaps are within 1.054–2.411 eV for the C atom doped at the B sites, and those are narrower and within 0.252–1.207 eV for the N sites. All of the doped tubes are shown to be semiconducting and have direct gaps.
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Keywords:
- doped /
- carbon nanotubes /
- periodic boundary condition /
- band structure
[1] Yoshiyuki M, Angel R, Marvin L C, Steven G L 1994 Phys. Rev. B 50 4976
[2] Blase X, Charlier J C, Vita A D, Car R 1997 Phys. Lett. 70 197
[3] Chen Y, Barnard J C, Palmer R E, Watanabe M O, Sasaki T 1999 Phys. Rev. Lett. 83 2406
[4] Bai X D, Guo J D, Yu J, Wang E G, Yuan J, Zhou W Z 2000 Appl. Phys. Lett. 76 2624
[5] Bai X D, Wang E G, Yu J, Yang H 2000 Appl. Phys. Lett. 77 67
[6] Terrones M, Benito A M, Manteca-Diego C, Hsu W K, Osman O I, Hare J P, Reid D G, Terrones H, Cheetham A K, Prassides K, Kroto H W, Walton D R M 1996 Chem. Phys. Lett. 257 576
[7] Louchev O A, Sato Y, Kanda H, Bando Y 2000 Appl. Phys. Lett. 77 1446
[8] Azevedo S, Rosas A, Machado M, Kaschny J R, Chacham H 2013 J. Solid State Chem. 197 254
[9] Li F, Xia Y Y, Zhao M W, Liu X D, Huang B, Ji Y J, Song C 2006 Phys. Lett. A 357 369
[10] Guo C S, Fan W J, Zhang R Q 2006 Solid State Commun. 137 246
[11] Mahmoud M 2009 Physica E 41 883
[12] Zhao J X, Dai B Q 2004 Mater. Chem. Phys. 88 244
[13] Wang Y L, Su K H, Wang X, Liu Y 2011 Acta Phys. Sin. 60 098111 (in Chinese) [王艳丽, 苏克和, 王欣, 刘艳 2011 60 098111]
[14] Wang Y L, Zhang J P, Su K H, Wang X, Liu Y, Sun X 2012 Chin. Phys. B 12 060301
[15] Wang Y L, Su K H, Wang X, Liu Y, Ren H J, Xiao J 2012 Chem. Phys. Lett. 532 90
[16] Frisch M J, Trucks G W, Schlegel H B, et al 2009 Gaussian 09 Revision A.02, Gaussian, Inc., Wallingford CT, 2009
[17] Truhlar D G, Isaacson A D, Garrett B C 1985 Theory of Chemical Reaction Dynamics (New York: New York Press) p65
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[1] Yoshiyuki M, Angel R, Marvin L C, Steven G L 1994 Phys. Rev. B 50 4976
[2] Blase X, Charlier J C, Vita A D, Car R 1997 Phys. Lett. 70 197
[3] Chen Y, Barnard J C, Palmer R E, Watanabe M O, Sasaki T 1999 Phys. Rev. Lett. 83 2406
[4] Bai X D, Guo J D, Yu J, Wang E G, Yuan J, Zhou W Z 2000 Appl. Phys. Lett. 76 2624
[5] Bai X D, Wang E G, Yu J, Yang H 2000 Appl. Phys. Lett. 77 67
[6] Terrones M, Benito A M, Manteca-Diego C, Hsu W K, Osman O I, Hare J P, Reid D G, Terrones H, Cheetham A K, Prassides K, Kroto H W, Walton D R M 1996 Chem. Phys. Lett. 257 576
[7] Louchev O A, Sato Y, Kanda H, Bando Y 2000 Appl. Phys. Lett. 77 1446
[8] Azevedo S, Rosas A, Machado M, Kaschny J R, Chacham H 2013 J. Solid State Chem. 197 254
[9] Li F, Xia Y Y, Zhao M W, Liu X D, Huang B, Ji Y J, Song C 2006 Phys. Lett. A 357 369
[10] Guo C S, Fan W J, Zhang R Q 2006 Solid State Commun. 137 246
[11] Mahmoud M 2009 Physica E 41 883
[12] Zhao J X, Dai B Q 2004 Mater. Chem. Phys. 88 244
[13] Wang Y L, Su K H, Wang X, Liu Y 2011 Acta Phys. Sin. 60 098111 (in Chinese) [王艳丽, 苏克和, 王欣, 刘艳 2011 60 098111]
[14] Wang Y L, Zhang J P, Su K H, Wang X, Liu Y, Sun X 2012 Chin. Phys. B 12 060301
[15] Wang Y L, Su K H, Wang X, Liu Y, Ren H J, Xiao J 2012 Chem. Phys. Lett. 532 90
[16] Frisch M J, Trucks G W, Schlegel H B, et al 2009 Gaussian 09 Revision A.02, Gaussian, Inc., Wallingford CT, 2009
[17] Truhlar D G, Isaacson A D, Garrett B C 1985 Theory of Chemical Reaction Dynamics (New York: New York Press) p65
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