Abstract Carbyne is a novel material of current interest in nanotechnology. As is typically the case for nanomaterials, the growth process determines the resulting properties. While endohedral carbyne has been successfully synthesized, its catalyst and feedstock-dependent growth mechanism is still elusive. We here study the nucleation and growth mechanism of different carbon chains in a Ni-containing double walled carbon nanotube using classical molecular dynamics simulations and first-principles calculations. We find that the understanding the competitive role of the metal catalyst and the hydrocarbon is important to control the growth of 1-dimensional carbon chains, including Ni or H-terminated carbyne. Also, we find that the electronic property of the Ni-terminated carbyne can be tuned by steering the H concentration along the chain. These results suggest catalyst-containing carbon nanotubes as a possible synthesis route for carbyne formation.

中文翻译：

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封装碳炔的催化生长

摘要 Carbyne 是一种新型材料，目前在纳米技术中受到关注。与纳米材料的典型情况一样，生长过程决定了最终的特性。虽然内嵌碳炔已被成功合成，但其催化剂和原料依赖性生长机制仍然难以捉摸。我们在这里使用经典分子动力学模拟和第一性原理计算研究了含 Ni 双壁碳纳米管中不同碳链的成核和生长机制。我们发现了解金属催化剂和碳氢化合物的竞争作用对于控制一维碳链的生长很重要，包括 Ni 或 H 封端的碳炔。此外，我们发现可以通过沿链控制 H 浓度来调整 Ni 封端碳炔的电子特性。