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A kinetic Monte Carlo analysis for the production of singularly tethered carbon nanotubes

机译：动力学蒙特卡罗分析，用于生产奇异系留的碳纳米管

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摘要

Nanoparticles that possess a single covalent tether to either another particle or a surface play an increasingly important role in nanotechnology, serving as a foundation for aggregation-based plasmonic sensors, chemically assembled framework structures, and scanning probe tips. Using a theoretical approach, we explore the reaction conditions necessary to maximize singular tethering for several cases of homogeneously dispersed nanoparticles, with a particular focus on single-walled carbon nanotubes. In the limit of particles of monodisperse size and equal site reactivity, the number of tethers versus the reaction conversion is statistically described by the well-known binomial distribution, with a variance that is minimal for the single tether case. However, solutions of nanoparticles often deviate from this ideal, and reaction events can introduce steric hindrance to neighboring sites or alter particle electronic properties, both of which can influence local reactivity. In order to study these cases we use the electron transfer reactions of single-walled carbon nanotubes. We find that the distribution in the number of monofunctional tubes, as a function of conversion, is largely dependent on the distribution of nanotube rate constants, and therefore tube chiralities, in the initial solution. As a contemporary example, we examine the implications of this result on the metallic-semiconductor separation of carbon nanotubes using electron transfer chemistry.
机译：具有与另一个粒子或表面的单个共价链的纳米粒子在纳米技术中起着越来越重要的作用，为基于聚集的等离子体传感器，化学组装的框架结构和扫描探针尖端奠定了基础。使用一种理论方法，我们探索了在均匀分散的纳米颗粒的几种情况下最大化奇异束缚所必需的反应条件，尤其着重于单壁碳纳米管。在单分散尺寸和等位反应性相等的颗粒的极限范围内，系链数与反应转化率之间的关系用众所周知的二项式分布进行统计描述，对于单系链情况，其方差最小。然而，纳米粒子的溶液通常偏离该理想状态，并且反应事件可将空间位阻引入邻近位点或改变粒子电子性质，这两者均可影响局部反应性。为了研究这些情况，我们使用单壁碳纳米管的电子转移反应。我们发现，在最初的解决方案中，单功能管的数量分布作为转化的函数，很大程度上取决于纳米管速率常数的分布，因此也取决于管的手性。作为一个现代示例，我们研究了此结果对使用电子转移化学方法对碳纳米管的金属-半导体分离的影响。

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