Yuan Quanzi, Zhao Ya-Pu
State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, People's Republic of China.
J Am Chem Soc. 2009 May 13;131(18):6374-6. doi: 10.1021/ja8093372.
A DFT/MD mutual iterative method was employed to give insights into the mechanism of voltage generation based on water-filled single-walled carbon nanotubes (SWCNTs). Our calculations showed that a constant voltage difference of several mV would generate between the two ends of a carbon nanotube, due to interactions between the water dipole chains and charge carriers in the tube. Our work validates this structure of a water-filled SWCNT as a promising candidate for a synthetic nanoscale power cell, as well as a practical nanopower harvesting device at the atomic level.
采用密度泛函理论/分子动力学（DFT/MD）相互迭代方法，以深入了解基于充满水的单壁碳纳米管（SWCNT）产生电压的机制。我们的计算表明，由于管内水偶极链与电荷载流子之间的相互作用，碳纳米管两端会产生几毫伏的恒定电压差。我们的工作证实了这种充满水的单壁碳纳米管结构是合成纳米级电池以及原子级实用纳米能量收集装置的有前途的候选者。
