Single-walled carbon nanotubes (SWCNTs) have potential to revolutionize nanoscale electronics and power sources; however, their low purity and high separation cost limit their use in practical applications. Here we present a supramolecular chemis-try-based one-pot, less expensive, scalable, and highly-efficient separation of a solubilizer/adsorbent-free pure semiconducting SWCNT (sc-SWCNT) using flavin/isoalloxazine analogues with different substituents. Based on both experimental and computational simulations (DFT study), we have revealed the molecular requirements of the solubilizers as well as provide a possible mechanism for such a highly-efficient selective sc-SWCNT separation. The present sorting method is very simple (one-pot) and gives a promising sc-SWCNT separation methodology. Thus the study provides insight for the molecular de-sign of an sc-SWCNT solubilizer with a high (n,m)-chiral selectivity, which benefits many areas including semiconducting nanoelectronics, thermoelectric, bio and energy materials and devices using solubilizer-free very pure sc-SWCNTs.

中文翻译：

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基于超分子化学的一锅高效分离无增溶剂纯半导体单壁碳纳米管：分子策略与机理

单壁碳纳米管 (SWCNT) 具有彻底改变纳米电子和电源的潜力；然而，它们的低纯度和高分离成本限制了它们在实际应用中的使用。在这里，我们提出了一种基于超分子化学的单锅法，使用具有不同取代基的黄素/异恶嗪类似物，对不含增溶剂/无吸附剂的纯半导体 SWCNT（sc-SWCNT）进行低成本、可扩展和高效分离。基于实验和计算模拟（DFT 研究），我们揭示了增溶剂的分子要求，并为这种高效的选择性 sc-SWCNT 分离提供了可能的机制。目前的分选方法非常简单（一锅法），并提供了一种很有前途的 sc-SWCNT 分离方法。