Abstract

The encapsulation of nanowires (NWs) into single-walled carbon nanotubes (SWCNTs) is of great significance due to the specific mechanical, electrical and magnetic properties of confined NWs as well as application of filled CNTs in nanoelectromechanical systems (NEMS). The tensile behavior of NWs encapsulated-SWCNTs (NWs@SWCNTs) is investigated herein using molecular dynamics (MD) simulations. The results illustrated that Young’s moduli of NWs@SWCNTs decrease as the length of nanotube increases. Moreover, pure SWCNTs show higher Young’s moduli as compared to NWs@SWCNTs. It is also found that NWs@SWCNTs possess higher ultimate forces than those of pure SWCNTs. In addition, at a given length, the ultimate forces of pure SWCNTs and NWs@SWCNTs increase by increasing the radii of nanotubes.

Graphical abstract

中文翻译：

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金属纳米线封装对单壁碳纳米管拉伸行为的影响：分子动力学研究

摘要

将纳米线（NWs）封装到单壁碳纳米管（SWCNTs）中具有重要意义，这是由于受限的NWs的特定机械，电学和磁学性质以及填充的CNT在纳米机电系统（NEMS）中的应用。本文使用分子动力学（MD）模拟研究了NWs封装的SWCNTs（NWs @ SWCNTs）的拉伸行为。结果表明，随着纳米管长度的增加，NWs @ SWCNTs的杨氏模量减小。而且，与NWs @ SWCNT相比，纯SWCNT显示出更高的杨氏模量。还发现，NWs @ SWCNT比纯SWCNT具有更高的极限力。此外，在给定的长度下，纯SWCNT和NWs @ SWCNT的极限力会通过增加纳米管的半径而增加。

图形概要