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By performing first principles electronic structure calculations, we have revealed the effect of boron/nitrogen pairs doping in armchair single-walled carbon nanotubes (SWCNT). It is shown that for two kinds of sites in the armchair SWCNT, the doping of B/N pairs can more easily happen on the P1 site which is at 30° angle to the tube axis. An energy gap is opened in metallic SWCNT by doping B/N pairs, and the energy gap increases with raising the axial concentration of the B/N pairs. Moreover, when two couples of B/N pairs are doped in SWCNT, the electronic structure is sensitive to the relative positions of B/N pairs in the couple along the circumference of tubes. It’s due to that the original charge distribution is changed by B/N pairs doping, and the effect of B/N pairs is localized. When the distance between B/N pairs increases, the extent of the effect is increased. This result may contribute to preparing pure semiconductor and effectively controlling the electronic structure.
[1] ［1］Iijima S 1991 Nature 354 56
[2] ［2］Saito R, Sato K, Oyama Y, Jiang J, Samsonidze G G, Dresselhaus G, Dresselhaus M S 2005 Phys. Rev. B 72 1
[3] ［3］Meng L J, Fu C L, Lu Q H 2009 Prog. Nat. Sci. 19 801
[4] ［4］Zhang B X, Yang C, Feng Y F, Yu Y 2009 Acta Phys. Sin. 58 4066 (in Chinese) ［张变霞、杨春、冯玉芳、余毅 2009 58 4066］
[5] ［5］Yang P F, Hu J M, Ten B T, Wu F M, Jian S Y 2009 Acta Phys. Sin. 58 3331 (in Chinese) ［杨培芳、胡娟梅、滕波涛、吴锋明、蒋仕宇 2009 58 3331］
[6] ［6］Zhang G Y, Qi P F, Wang X R, Lu Y R, Li X L, Ryan T, Sarunya B, David M, Zhang L, Dai H J 2006 Science 314 974
[7] ［7］Chen G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) ［陈国栋、王六定、张教强、曹得财、安博、丁富才、梁锦奎 2008 57 7164 ］
[8] ［8］Chen Z H, Du X, Du M H, Rancken C D, Cheng H P, Andrew G R 2003 Nano Lett. 3 1245
[9] ［9］Hong S K, Sukmin J 2004 Phys. Rev. B 70 233411
[10] ］Buonocore F 2007 Philos. Mag. Lett. 87 1097
[11] ］Maeda Y, Kimura S, Kanda M, Hirashima Y, Hasegawa T, Wakahara T, Lian Y F, Nakahodo T, Tsuchiya T, Akasaka T, Lu J, Zhang X W, Gao Z X, Yu Y P, Nagase S, Kazaoui S, Minami N, Shimizu T, Tokumoto H, Saito R 2005 J. Am. Chem. Soc. 127 10287
[12] ］Qiao L, Wang C, Qu C Q , Zeng Y , Yu S S, Hu X Y, Zheng W T, Jiang L Q 2009 Diam. Relat. Mater. 18 657
[13] ］Wang K P, Shi C S, Zhao N Q, Du X W 2008 Acta Phys. Sin. 57 7833 (in Chinese) ［王昆鹏、师春生、赵乃勤、杜希文 2008 57 7833 ］
[14] ］Xu Z, Lu W G, Wang W L, Gu C Z, Liu K H, Bai X D, Wang E G, Dai H J 2008 Adv. Mater. 20 3615
[15] ］Redlich P, Loeffler J, Ajayan P M, Bill J, Aldinger F, Riihle M 1996 Chem. Phys. Lett. 260 465
[16] ］Terrones M, Ajayan M, Banhart F, Blase X, Carroll D L, Charlier J C, Czerw R, Foley B, Grobert N, Kamalakaran R, Redlich P K, Rühle M, Seeger T, Terrones H 2002 Appl. Phys. A 74 355
[17] ］Hsu W K, Chu S Y, Munoz-Picone E, Boldu J L, Firth S, Franchi P, Roberts B P, Schilder A, Terrones H, Grobert N, Zhu Y Q, Terrones M, McHenry M E, Kroto H W, Walton D R M 2000 Chem. Phys. Lett. 323 572
[18] ］John P P, Kieron B, Matthias E 1996 Phys. Rev. Lett. 77 3865
[19] ］Perdew J P, Burke K, Ernzerhof M 1998 Phys. Rev. Lett. 80 891
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[1] ［1］Iijima S 1991 Nature 354 56
[2] ［2］Saito R, Sato K, Oyama Y, Jiang J, Samsonidze G G, Dresselhaus G, Dresselhaus M S 2005 Phys. Rev. B 72 1
[3] ［3］Meng L J, Fu C L, Lu Q H 2009 Prog. Nat. Sci. 19 801
[4] ［4］Zhang B X, Yang C, Feng Y F, Yu Y 2009 Acta Phys. Sin. 58 4066 (in Chinese) ［张变霞、杨春、冯玉芳、余毅 2009 58 4066］
[5] ［5］Yang P F, Hu J M, Ten B T, Wu F M, Jian S Y 2009 Acta Phys. Sin. 58 3331 (in Chinese) ［杨培芳、胡娟梅、滕波涛、吴锋明、蒋仕宇 2009 58 3331］
[6] ［6］Zhang G Y, Qi P F, Wang X R, Lu Y R, Li X L, Ryan T, Sarunya B, David M, Zhang L, Dai H J 2006 Science 314 974
[7] ［7］Chen G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) ［陈国栋、王六定、张教强、曹得财、安博、丁富才、梁锦奎 2008 57 7164 ］
[8] ［8］Chen Z H, Du X, Du M H, Rancken C D, Cheng H P, Andrew G R 2003 Nano Lett. 3 1245
[9] ［9］Hong S K, Sukmin J 2004 Phys. Rev. B 70 233411
[10] ］Buonocore F 2007 Philos. Mag. Lett. 87 1097
[11] ］Maeda Y, Kimura S, Kanda M, Hirashima Y, Hasegawa T, Wakahara T, Lian Y F, Nakahodo T, Tsuchiya T, Akasaka T, Lu J, Zhang X W, Gao Z X, Yu Y P, Nagase S, Kazaoui S, Minami N, Shimizu T, Tokumoto H, Saito R 2005 J. Am. Chem. Soc. 127 10287
[12] ］Qiao L, Wang C, Qu C Q , Zeng Y , Yu S S, Hu X Y, Zheng W T, Jiang L Q 2009 Diam. Relat. Mater. 18 657
[13] ］Wang K P, Shi C S, Zhao N Q, Du X W 2008 Acta Phys. Sin. 57 7833 (in Chinese) ［王昆鹏、师春生、赵乃勤、杜希文 2008 57 7833 ］
[14] ］Xu Z, Lu W G, Wang W L, Gu C Z, Liu K H, Bai X D, Wang E G, Dai H J 2008 Adv. Mater. 20 3615
[15] ］Redlich P, Loeffler J, Ajayan P M, Bill J, Aldinger F, Riihle M 1996 Chem. Phys. Lett. 260 465
[16] ］Terrones M, Ajayan M, Banhart F, Blase X, Carroll D L, Charlier J C, Czerw R, Foley B, Grobert N, Kamalakaran R, Redlich P K, Rühle M, Seeger T, Terrones H 2002 Appl. Phys. A 74 355
[17] ］Hsu W K, Chu S Y, Munoz-Picone E, Boldu J L, Firth S, Franchi P, Roberts B P, Schilder A, Terrones H, Grobert N, Zhu Y Q, Terrones M, McHenry M E, Kroto H W, Walton D R M 2000 Chem. Phys. Lett. 323 572
[18] ］John P P, Kieron B, Matthias E 1996 Phys. Rev. Lett. 77 3865
[19] ］Perdew J P, Burke K, Ernzerhof M 1998 Phys. Rev. Lett. 80 891
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