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首页> 外文期刊>Nanotechnology >Collapsed adhesion of carbon nanotubes on silicon substrates: continuum mechanics and atomistic simulations
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Collapsed adhesion of carbon nanotubes on silicon substrates: continuum mechanics and atomistic simulations

机译：碳纳米管上硅基板上的倒塌：连续力学和原子模拟

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Carbon nanotubes (CNTs) can undergo collapse from the ordinary cylindrical configurations to bilayer ribbons when adhered on substrates. In this study, the collapsed adhesion of CNTs on the silicon substrates is investigated using both classical molecular dynamics (MD) simulations and continuum analysis. The governing equations and transversality conditions are derived based on the minimum potential energy principle and the energy-variational method, considering both the van der Waals interactions between CNTs and substrates and those inside CNTs. Closed-form solutions for the collapsed configuration are obtained which show good agreement with the results of MD simulations. The stability of adhesive configurations is investigated by analyzing the energy states. It is found that the adhesive states of single-walled CNTs (SWCNTs) (n, n) on the silicon substrates can be categorized by two critical radii, 0.716 and 0.892 nm. For SWCNTs with radius larger than 0.892 nm, they would fully collapse on the silicon substrates. For SWCNTs with radius less than 0.716 nm, the initial cylindrical configuration is energetically favorable. For SWCNTs with radius between two critical radii, the radially deformed state is metastable. The non-contact ends of all collapsed SWCNTs are identical with the same arc length of 2.38 nm. Finally, the role of number of walls on the adhesive configuration is investigated quantitatively. For multi-walled CNTs with the number of walls exceeding a certain value, the cylindrical configuration is stable due to the increasing bending stiffness. The present study can be useful for the design of CNT-based nanodevices.
机译：当粘附在基板上时，碳纳米管（CNT）可以从普通圆柱形配置到双层带的塌陷。在该研究中，使用经典分子动力学（MD）模拟和连续分析研究了CNT上的CNT对硅基板上的塌缩。基于最小势能原理和能量 - 变分方法，导出控制方程和横向条件，考虑到CNT和基材之间的范德瓦尔斯与CNT内部的相互作用。获得了折叠配置的闭合溶液，其与MD模拟结果吻合良好。通过分析能量状态来研究粘合剂配置的稳定性。发现硅基板上的单壁CNT（SWCNTS）（N，N）的粘合剂状态可由两个关键半径，0.716和0.892nm分类。对于半径大于0.892nm的SWCNT，它们将在硅基板上完全塌陷。对于半径小于0.716nm的SWCNT，初始圆柱形配置能够充满活力。对于两个关键半径之间半径的SWCNT，径向变形状态是稳定的。所有折叠SWCNT的非接触端与2​​.38nm的相同电弧长度相同。最后，定量研究了壁数对粘合剂构造的作用。对于具有超过一定值的壁的数量的多壁CNT，由于弯曲刚度的增加，圆柱形构造是稳定的。本研究可用于基于CNT的纳米型的设计。

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