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

中国物理B ›› 2012, Vol. 21 ›› Issue (6): 60301-060301.doi: 10.1088/1674-1056/21/6/060301

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

王艳丽^a, 张军平^a, 苏克和^a, 王欣^a, 刘艳^b, 孙旭^a

a. Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education of China, School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi'an 710072, China;
b. College of Chemistry and Life Science, Weinan Normal University, Weinan 714000, China

收稿日期:2011-10-11 修回日期:2011-11-29 出版日期:2012-05-01 发布日期:2012-05-01
基金资助:
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).

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

Wang Yan-Li(王艳丽)^a)†, Zhang Jun-Ping(张军平)^a), Su Ke-He(苏克和)^a), Wang Xin(王欣)^a), Liu Yan(刘艳)^b), and Sun Xu(孙旭)^a)

a. Key Laboratory of Space Applied Physics and Chemistry, Ministry of Education of China, School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi'an 710072, China;
b. College of Chemistry and Life Science, Weinan Normal University, Weinan 714000, China

Received:2011-10-11 Revised:2011-11-29 Online:2012-05-01 Published:2012-05-01
Contact: Wang Yan-Li E-mail:wangyanli@nwpu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: boron nitride nanotubes, ultra long, periodic boundary conditions, formulas fitting

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.

Key words: boron nitride nanotubes, ultra long, periodic boundary conditions, formulas fitting

中图分类号: (Quantum mechanics)

03.65.-w

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)

王艳丽, 张军平, 苏克和, 王欣, 刘艳, 孙旭. A density functional theory study on parameters fitting of ultra long armchair (n, n) single walled boron nitride nanotubes[J]. 中国物理B, 2012, 21(6): 60301-060301.

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[J]. Chin. Phys. B, 2012, 21(6): 60301-060301.

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

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

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