Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes.
Transport properties and induced voltage in the structure of water-filled single-walled boron-nitrogen nanotubes.
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DOI：
10.1063/1.3158618
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发表时间：
2009-06
期刊：
影响因子：
3.2
通讯作者：
Quanzi Yuan;Ya-pu Zhao
中科院分区：
文献类型：
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作者：
Quanzi Yuan;Ya-pu Zhao
采用密度泛函理论和分子动力学模拟方法研究了单壁硼氮纳米管（SWBNNT）充水后产生电压的机理.计算结果表明：（1）在结构、扩散系数、偶极取向和密度分布等方面，SWBNNT中承压水的输运性质与体相水的输运性质不同;（2）由于水偶极链与管内载流子的相互作用，SWBNNT两端之间会产生几毫伏的电压差.因此，这种结构的水填充SWBNNT可以是一个有前途的候选人，合成纳米级动力电池以及实用的纳米功率收集装置。
Density functional theorymolecular dynamics simulations were employed to give insights into the mechanism of voltage generation based on a water-filled single-walled boron-nitrogen nanotube (SWBNNT). Our calculations showed that (1) the transport properties of confined water in a SWBNNT are different from those of bulk water in view of configuration, the diffusion coefficient, the dipole orientation, and the density distribution, and (2) a voltage difference of several millivolts would generate between the two ends of a SWBNNT due to interactions between the water dipole chains and charge carriers in the tube. Therefore, this structure of a water-filled SWBNNT can be a promising candidate for a synthetic nanoscale power cell as well as a practical nanopower harvesting device.