| 碳纳米管和硼纳米管热膨胀性能的第一性原理研究 |
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| 引用本文： | 潘立军,胡行. 碳纳米管和硼纳米管热膨胀性能的第一性原理研究[J]. 郑州大学学报(理学版), 2011, 43(2) |
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| 作者姓名： | 潘立军 胡行 |
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| 作者单位： | 郑州大学,物理工程学院,河南,郑州,450001 |
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| 基金项目： | 国家自然科学基金资助项目,编号10874154 |
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| 摘 要： | 采用密度泛函及分子动力学理论,对碳纳米管和硼纳米管的热膨胀性能进行了研究.研究发现小管径的硼纳来管具有出较好的反膨胀性能,硼纳米管的反膨胀性能与管径的关系和碳管的结果不同.低温下,硼六边形中心的硼原子的横向振动模式可能是其反膨胀性能的主要原因.小管径的硼纳米管的反膨胀性能可以和碳纳米管的性能相比较,表明小管径的硼纳米管在反膨胀领域具有很高的应用前景.
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| 关 键 词： | 碳纳米管 硼纳米管 热膨胀 密度泛函理论 |
Thermal Expansion Behaviors of Carbon Nanotubes and Boron Nanotubes:a First-principles Study |
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| PAN Li-jun , HU Xing. Thermal Expansion Behaviors of Carbon Nanotubes and Boron Nanotubes:a First-principles Study[J]. Journal of Zhengzhou University(Natrual Science Edition), 2011, 43(2) |
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| Authors: | PAN Li-jun HU Xing |
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| Affiliation: | PAN Li-jun,HU Xing(School of Physics and Engineering,Zhengzhou University,Zhengzhou 450001,China) |
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| Abstract: | The thermal expansion characteristics of carbon nanotubes and boron nanotubes were investigated by density functional theory calculations and molecular dynamics simulations.It was found that boron nanotubes showed significant negative thermal expansion at small diameters.The variation of thermal expansion coefficient of the boron nanotubes with the tube diameter was very different from that of the carbon nanotubes.The obvious transverse vibration mode of the boron atoms in the center of boron hexagon at low... |
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| Keywords: | carbon nanotube boron nanotube thermal expansion density functional theory |
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