| A density functional theory study on parameters fitting of ultra long armchair （n, n） single walled boron nitride nanotubes |
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| 引用本文： | 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. |
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| 作者姓名： | 王艳丽 张军平 苏克和 王欣 刘艳 孙旭 |
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| 作者单位： | [1]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 [2]College of Chemistry and Life Science, Weinan Normal University, Weinan 714000, China |
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| 基金项目： | 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）. Part of the calculations were performed in the High Performance Computation Center of the North-western Polytechnical University. |
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| 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.
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| 关 键 词： | boron nitride nanotubes ultra long periodic boundary conditions formulas fitting |
| 收稿时间： | 2011-10-11 |
A density functional theory study on parameters fitting of ultra long armchair (n, n) single walled boron nitride nanotubes |
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| Wang Yan-Li,Zhang Jun-Ping,Su Ke-He,Wang Xin,Liu Yan,Sun Xu.A density functional theory study on parameters fitting of ultra long armchair (n, n) single walled boron nitride nanotubes[J].Chinese Physics B,2012,21(6):60301-060301. |
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| Authors: | Wang Yan-Li Zhang Jun-Ping Su Ke-He Wang Xin Liu Yan Sun Xu |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | boron nitride nanotubes ultra long periodic boundary conditions formulas fitting |
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