A density functional theory study on parameters fitting of ultra long armchair (n, n) single walled boron nitride nanotubes

doi:10.1088/1674-1056/21/6/060301

Abstract Armchair (n, n) single walled boron nitride nanotubes with n=2-17 are studied by the density functional theory at the B3LYP/3-21G(d) level combined with the periodic boundary conditions for simulating the ultra long model. The results show that the structure parameters and the formation energies bear a strong relationship to n. The fitted analytical equations are developed with correlation coefficients larger than 0.999. The energy gaps of (2, 2) and (3, 3) tubes are indirect gaps, and the larger tubes (n=4-17) have direct energy gaps. Results show that the armchair boron nitride nanotubes (n=2-17) are insulators with wide energy gaps of between 5.93 eV and 6.23 eV.

Keywords: boron nitride nanotubes ultra long periodic boundary conditions formulas fitting

Received: 11 October 2011
Revised: 29 November 2011
Accepted manuscript online:

PACS:	03.65.-w	(Quantum mechanics)
	78.67.-n	(Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)
	81.07.De	(Nanotubes)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50572089) and the Basic Research Foundation of Northwestern Polytechnical University (Grant No. JC201269).

Corresponding Authors: Wang Yan-Li
E-mail: wangyanli@nwpu.edu.cn

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Wang Yan-Li(王艳丽), Zhang Jun-Ping(张军平), Su Ke-He(苏克和), Wang Xin(王欣), Liu Yan(刘艳), and Sun Xu(孙旭) A density functional theory study on parameters fitting of ultra long armchair (n, n) single walled boron nitride nanotubes 2012 Chin. Phys. B 21 060301

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A density functional theory study on parameters fitting of ultra long armchair (n, n) single walled boron nitride nanotubes

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