Giant surfactants have been identified as good candidates to produce sub-10 nm elaborate nanostructures, which could potentially realize complex functions in nanofabrication fields. Our theoretical simulation demonstrates the formation of open layered (pupa-like micelles) and closed layered (onion-like micelles) nanostructures, self-assembled from giant surfactants with comparably sized hydrophilic heads tethered by oligomers in solution. Directed by these simulation results, we synthesized giant surfactants consisting of hydrophilic [60]fullerene heads and oligostyrene (OS₇) tails and produced the predicted nanostructures with periods of 9.5, 8.3, and 7.5 nm, experimentally. Adjusting the polarity of the solvent and corresponding concentration changed the nanostructures from onion-like micelles with closed layers to pupa-like micelles with open layers. The different morphologies and periods were caused by solvent inclusion and the overlap of OS chains. The above layered nanostructures remained stable after annealing at 120 °C. This work provides insights that computer simulation can play an important role in assisting the design and construction of complicated nanostructures in giant surfactant systems.

中文翻译：

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从亲水性[60]富勒烯基巨型表面活性剂自行组装的具有小于10 nm周期性的开式和闭式分层纳米结构。

巨型表面活性剂已被确定为生产10 nm以下精细纳米结构的良好候选者，这可能在纳米制造领域实现复杂的功能。我们的理论模拟表明，形成了开孔的（pu状胶束）和闭层的（洋葱状胶束）纳米结构，这些结构是由巨大的表面活性剂自组装而成，表面活性剂的大小与亲水性头相当，并由低聚物在溶液中束缚。根据这些模拟结果，我们合成了由亲水性[60]富勒烯头和低聚苯乙烯（OS ₇）尾部，并通过实验产生了周期为9.5、8.3和7.5 nm的预测纳米结构。调节溶剂的极性和相应的浓度可以将纳米结构从具有封闭层的洋葱状胶束变为具有开放层的状胶束。不同的形态和周期是由于溶剂的夹杂和OS链的重叠造成的。上述层状纳米结构在120℃退火后保持稳定。这项工作提供了见解，即计算机模拟可以在协助设计和建造巨型表面活性剂系统中复杂的纳米结构中发挥重要作用。