A simple simulation-derived descriptor for the deposition of polymer-wrapped carbon nanotubes on functionalized substrates
A simple simulation-derived descriptor for the deposition of polymer-wrapped carbon nanotubes on functionalized substrates
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DOI：
10.1039/d2sm00572g
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发表时间：
2022-06-15
期刊：
影响因子：
3.4
通讯作者：
Van Lehn，Reid C.
中科院分区：
文献类型：
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作者：
Shen，Zhizhang;Dwyer，Jonathan H.;Van Lehn，Reid C.
控制聚合物包裹的单壁碳纳米管(S碳纳米管)在功能化衬底上的沉积可以制备用于半导体器件的S碳纳米管阵列。在这项工作中，我们利用经典的原子分子动力学(MD)模拟表明，由多种自组装单分子膜(SAM)官能化的二氧化硅衬底附近的简单溶剂结构描述符可以预测甲苯沉积S-碳纳米管的趋势。自由能计算和实验表明，那些导致溶剂结构最大破坏的自组装膜最大程度地促进了沉积。这些发现与由SAM-溶剂相互作用引起的溶剂介导的相互作用驱动的沉积是一致的，而不是S-碳纳米管-自组装膜的直接相互作用，并将使控制S-碳纳米管沉积和取向的潜在底物设计的快速计算探索成为可能。
Controlling the deposition of polymer-wrapped single-walled carbon nanotubes (s-CNTs) onto functionalized substrates can enable the fabrication of s-CNT arrays for semiconductor devices. In this work, we utilize classical atomistic molecular dynamics (MD) simulations to show that a simple descriptor of solvent structure near silica substrates functionalized by a wide variety of self-assembled monolayers (SAMs) can predict trends in the deposition of s-CNTs from toluene. Free energy calculations and experiments indicate that those SAMs that lead to maximum disruption of solvent structure promote deposition to the greatest extent. These findings are consistent with deposition being driven by solvent-mediated interactions that arise from SAM-solvent interactions, rather than direct s-CNT-SAM interactions, and will permit the rapid computational exploration of potential substrate designs for controlling s-CNT deposition and alignment.