Electromechanical actuation of single-walled carbon nanotubes: an ab initio study

Mirfakhrai T; Krishna-Prasad R; Nojeh A; Madden JDW

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Electromechanical actuation of single-walled carbon nanotubes: an ab initio study

机译：单壁碳纳米管的机电驱动：从头算研究

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The mechanical actuation of a (5, 5) single-walled carbon nanotube as a result of added charge is simulated using first-principles calculations. It is observed that while both positive and negative charging tend to expand the nanotube in the axial direction for most levels of charge, radial actuation is less even and symmetric with respect to charge. The spin distribution of the additional charges is investigated, and it is predicted that in some cases unpaired spin configurations are energetically favourable, significantly affecting actuation strains.

机译：使用第一原理计算来模拟由于添加电荷而导致的（5，5）单壁碳纳米管的机械致动。观察到，尽管对于大多数电荷水平，正电荷和负电荷都倾向于使纳米管在轴向上膨胀，但是径向致动相对于电荷而言较不均匀和对称。对附加电荷的自旋分布进行了研究，据预测，在某些情况下，不成对的自旋构型在能量上有利，会显着影响驱动应变。

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《Nanotechnology》 |2008年第31期|共8页
作者
Mirfakhrai T; Krishna-Prasad R; Nojeh A; Madden JDW;
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原文格式 PDF
正文语种 eng
中图分类一般工业技术;
关键词
ELECTRONIC-STRUCTURE; CHARGE-TRANSFER; BOND-LENGTH; STRAINS; YARNS;

机译：电子结构;电荷转移;结合长度;应变;纱线;

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专利

1. Electromechanical actuation of single-walled carbon nanotubes: an ab initio study [J] . Mirfakhrai T, Krishna-Prasad R, Nojeh A, Nanotechnology . 2008,第31期

机译：单壁碳纳米管的机电驱动：从头算研究
2. Highly Conductive Sheets from Millimeter-Long Single-Walled Carbon Nanotubes and Ionic Liquids: Application to Fast-Moving, Low-Voltage Electromechanical Actuators Operable in Air [J] . Ken Mukai, Kinji Asaka, Takushi Sugino, Advanced Materials . 2009,第16期

机译：毫米长的单壁碳纳米管和离子液体制成的高导电片材：在空气中可移动的快速移动，低压机电执行器中的应用
3. Ab initio study of ice nanotubes in isolation or inside single-walled carbon nanotubes [J] . B. K. Agrawal, V. Singh, A. Pathak, Physical review. B, Condensed Matter And Materials Physics . 2007,第19期

机译：隔离或单壁碳纳米管内部的冰纳米管的从头算研究
4. Ab Initio Study of Single Pd Atom Functionalized Single-Walled Carbon Nanotubes as Novel Hydrogen Sensing Materials [C] . Ling Miao, Venkat R. Bhethanabotla, Babu Joseph International Symposium on Runaway Reactions, Pressure Relief Design and Effluent Handling American Institute of Chemical Engineers/American Chemical Society Management Conference . 2005

机译：AB初始研究单Pd原子官能化单壁碳纳米管作为新型氢气传感材料
5. Carbon Nanotube Conditioning: Ab Initio Simulations of the Effect of Interwall Interaction, Defects And Doping on the Electronic Properties of Carbon Nanotubes [D] . Castillo, Matias Soto. 2017

机译：碳纳米管调节：AB Initio模拟交错相互作用，缺陷和掺杂对碳纳米管电子性质的影响
6. Diameter Dependence of Lattice Thermal Conductivity of Single-Walled Carbon Nanotubes: Study from Ab Initio [O] . Sheng-Ying Yue, Tao Ouyang, Ming Hu -1

机译：单壁碳纳米管的晶格导热率的直径依赖性：从头算研究
7. Ab initio Study of Aspirin Adsorption on Single-walled Carbon and Carbon Nitride Nanotubes [O] . Lee, Yongju, Kwon, Dae-Gyeon, Kim, Gunn, 2016

机译：阿司匹林在单壁碳和碳上的吸附从头算研究氮化物纳米管

Electromechanical actuation of single-walled carbon nanotubes: an ab initio study

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