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The structural stability and electronic field emission properties of carbon nanotubes doped with a boron atom in different layers and adsorbed with several H2O molecules, as well as located in the applied electric field, are analyzed by means of the density functional theory based on the first-principles. The results show that the structure of B3CNT+5H2O doped by a boron atom in the third layer and adsorbed with five H2O molecules is most stable, the distribution of Mulliken charge on the tube cap is most dense. In particular, compared with the B3CNT doped by a boron atom and CNT+5H2O adsorbed with five H2O molecules solely, the density of states at the Fermi energy level for B3CNT+5H2O increases by 20% and 33% respectively. Therefore, the latter has the best field emission property.
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Keywords:
- carbon nanotubes /
- boron doping /
- H2O adsorption /
- electron field emission
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[15] Chen G D, Wang L D, An B, Yang M, Cao D C, Liu G Q 2009 Acta Phys. Sin. 58 1190 (in Chinese)[陈国栋、王六定、安 博、杨 敏、曹得财、刘光清 2009 物理学报 58 1190]
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[18] Chen G H, Li Z B, Peng J, He C S, Wang W L, Deng S Z, Xu N S, Wang C Y, Wang S Y, Zheng X, Chen G H, Yu T 2007 J. Phys. Chem. C 111 4939
[19] Peng J, Li Z B, He C S, Chen G H, Wang W L, Deng S Z, Xu N S, Zheng X, Chen G H, Chris J E, Richard G F 2008 J. Appl. Phys. 104 014310
[20] Zheng X, Chen G H, Li Z B, Deng S Z, Xu N S 2004 Phys. Rev. Lett. 92 106803
[21] Chen J D, Wang L D, Shi Y J 2008 Journal of Synthetic Crystals 37 407(in Chinese) [陈景东、王六定、施易军 2008 人工晶体学报 37 407]
[22] Qiao L, Zheng W T, Zhang L, Jiang Q 2007 Nanotechnol. 18 155707
[23] Kim C, Kim B, Lee S M 2002 Phys. Rev. B 65 18
[24] Chen G D, Wang L D, An B, Yang M 2009 Acta Phys. Sin. 58 254 (in Chinese)[陈国栋、王六定、安 博、杨 敏 2009 物理学报 58 254]
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[1] Iijima S 1991 Nature 354 56
[2] Li R, Hu Y Z, Wang H, Zhang Y J 2008 Chin. Phys. B 17 4253
[3] Yu S S, Zheng W T, Wen Q B, Jiang Q 2008 Carbon 46 537
[4] Song L, Liu S, Zhang G M 2006 Chin. Phys. 15 422
[5] Charlier J C 2002 Nano Lett. 2 1191
[6] Latil S 2004 Phys. Rev. Lett. 92 256805
[7] Terrones M, Jorio A, Endo M, Rao A M, Kim Y A, Hayashi T, Terrones H, Charlier J C, Dresselhaus G, Dresselhaus M S 2004 Materials Today 7 30
[8] Chan L H, Hong K H, Xiao D Q, Hsieh W J, Lai S H, Shih H C, Lin T C, Shieu F S, Chen K J, Cheng H C 2003 Appl. Phys. Lett. 82 4334
[9] Maiti A, Andzalm J, Tanpipat N 2001 Phys. Rev. Lett. 87 02
[10] Gao R P, Pan Z W, Wang Z L 2001 Appl. Phys. Lett. 78 1757
[11] Tang D S, Ci L J, Zhou W Y, Xie S S 2006 Carbon 44 2155
[12] Buldum A, Jian P L 2003 Phys. Rev. Lett. 91 23
[13] Zhang G, Duan W H, Gu B L 2002 Appl. Phys. Lett. 80 2589
[14] Gao R P, Pan Z W, Wang Z L 2001 Appl. Phys. Lett. 78 1757
[15] Chen G D, Wang L D, An B, Yang M, Cao D C, Liu G Q 2009 Acta Phys. Sin. 58 1190 (in Chinese)[陈国栋、王六定、安 博、杨 敏、曹得财、刘光清 2009 物理学报 58 1190]
[16] Delley B J 1990 Chem. Phys. 92 508
[17] Li Z B, Xu N S, Deng S Z, Zheng X, Chen G H 2004 Phys. 33 705(in Chinese) [李志兵、许宁生、邓少芝、郑 晓、陈冠华 2004 物理 33 705]
[18] Chen G H, Li Z B, Peng J, He C S, Wang W L, Deng S Z, Xu N S, Wang C Y, Wang S Y, Zheng X, Chen G H, Yu T 2007 J. Phys. Chem. C 111 4939
[19] Peng J, Li Z B, He C S, Chen G H, Wang W L, Deng S Z, Xu N S, Zheng X, Chen G H, Chris J E, Richard G F 2008 J. Appl. Phys. 104 014310
[20] Zheng X, Chen G H, Li Z B, Deng S Z, Xu N S 2004 Phys. Rev. Lett. 92 106803
[21] Chen J D, Wang L D, Shi Y J 2008 Journal of Synthetic Crystals 37 407(in Chinese) [陈景东、王六定、施易军 2008 人工晶体学报 37 407]
[22] Qiao L, Zheng W T, Zhang L, Jiang Q 2007 Nanotechnol. 18 155707
[23] Kim C, Kim B, Lee S M 2002 Phys. Rev. B 65 18
[24] Chen G D, Wang L D, An B, Yang M 2009 Acta Phys. Sin. 58 254 (in Chinese)[陈国栋、王六定、安 博、杨 敏 2009 物理学报 58 254]
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