Theoretical Studies on the Conductivity and Bonding of Boron-nitride Nanotube

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (9): 1645.

• Articles • Previous Articles Next Articles

Theoretical Studies on the Conductivity and Bonding of Boron-nitride Nanotube

ZHANG Gui-Ling, DAI Bai-Qing

Department of Chemistry, Harbin Normal University, Harbin 150080, China

Received:2002-09-29 Online:2003-09-24 Published:2003-09-24

Abstract

Abstract: Electronic structures of boron-nitride nanotubes of zigzag(N,0) and armchair(N,N) types for the annotube diameter N=4, 5 and 6 were calculated by B3LYP method. The bonding character and the conductivity of these nanotubes were discussed from the calculated results of energy bands, density of states (DOS) and bond orders, and were compared with those of carbon nanotubes.

Key words: Boron-Nitride nanotube, Energy band, Density of state, Bond order, B3LYP

CLC Number:

O641

TrendMD:

ZHANG Gui-Ling, DAI Bai-Qing. Theoretical Studies on the Conductivity and Bonding of Boron-nitride Nanotube[J]. Chem. J. Chinese Universities, 2003, 24(9): 1645.

[1]	ZENG Yonghui, YAN Tianying. Vibrational Density of States Analysis of Proton Hydration Structure [J]. Chem. J. Chinese Universities, 2021, 42(6): 1855.
[2]	ZHAO Han, ZHOU Lina, WEI Dongshan, ZHOU Xinjian, SHI Haofei. Effects of External Electric Field on Hydrogen Storage Performance of Li-decorated Graphene Oxide^† [J]. Chem. J. Chinese Universities, 2016, 37(1): 100.
[3]	WANG Xiujun, QI Qiuhong, CHEN Li. Theoretical Studies on Suppression of Carbon Deposition over Titania Supported Monometallic Nickel(Platinum) Catalysts in Methane Dissociation^† [J]. Chem. J. Chinese Universities, 2014, 35(10): 2138.
[4]	. Synthesis, Structures and Density of State of Oxalate-bridged Dinuclear Cd(Ⅱ) Complex: [Cd2(phen)2ox(NO3)2 (H2O)2] [J]. Chem. J. Chinese Universities, 2011, 32(6): 1250.
[5]	CHEN Jin-Peng, QI Zhong-Nan, YANG Ai-Bin, AI Hong-Qi*. Stability of the Complexes Combined by Metal Ions and Adenine Base Isomers [J]. Chem. J. Chinese Universities, 2011, 32(5): 1169.
[6]	CHENG Jian-Bo, LIU Huai-Cheng, LI Wen-Zuo, LI Qing-Zhong, YU Jian-Kang, .... Density Functional Theory Study on the Chlorinated Benzenes Cations [J]. Chem. J. Chinese Universities, 2010, 31(7): 1446.
[7]	XUE Yan-Bing^1,2*, TANG Zhen-An¹. Density Functional Study of the Properties of CO Adsorption on SnO₂(110) Surface [J]. Chem. J. Chinese Universities, 2009, 30(3): 583.
[8]	LU Qing-Xia, TAN Hong-Wei, CHEN Guang-Ju, WANG Yan. Theoretical Studies on Electronic Structures and Catalytic Activities of Superoxide Dismutase Mimetics of Imidazolate-bridged Dinuclear Cu(Ⅱ) Complexes [J]. Chem. J. Chinese Universities, 2008, 29(8): 1635.
[9]	DING Xiu-Li, WU Jian-Ming*, XU Xin. Performance of Some Density Functional Methods in the Prediction of the Adiabatic Electron Affinities [J]. Chem. J. Chinese Universities, 2008, 29(2): 396.
[10]	QIU Yong-Qing, DU Yan-Qing, LIU Xiao-Dong, SU Zhong-Min, WANG Rong-Shun, ZHAO Cheng-Da. DFT Studies on NLO Properties of Di-acridine Nitrogen-oxide Radical and Its Derivatives [J]. Chem. J. Chinese Universities, 2008, 29(12): 2377.
[11]	YU Jian-Kang, CHEN Guang-Hui, HUANG Xu-Ri, LI Zhuo, SUN Chia-Chung . Theoretical Studies on Molecular Structures and Stability of SiNP [J]. Chem. J. Chinese Universities, 2005, 26(5): 894.
[12]	ZHAO Jing-Xiang, DAI Bai-Qing, ZHANG Gui-Ling . A Theoretical Study on the Conductivity of Carbon Doped BNNT [J]. Chem. J. Chinese Universities, 2005, 26(2): 304.
[13]	JU Xue-Hai, JI Guang-Fu, QIU Ling, XIAO He-Ming. Periodic Ab initio Calculations on Ag+ and Cu+ Azides [J]. Chem. J. Chinese Universities, 2005, 26(11): 2125.
[14]	LI Chun-Sen, CAO Ze-Xing, WU Wei, LIN Meng-Hai, ZHANG Qian-Er . DFT Studies on the Pd_n(n=2₁3) Clusters [J]. Chem. J. Chinese Universities, 2005, 26(1): 116.
[15]	CHEN Guang-Hui, HUANG Xu-Ri, SUN Chia-Chung . Theoretical Study on Structures and Stabilities of Molecule SiCS [J]. Chem. J. Chinese Universities, 2004, 25(2): 313.

Theoretical Studies on the Conductivity and Bonding of Boron-nitride Nanotube

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments