Toward Confined Carbyne with Tailored Properties
Toward Confined Carbyne with Tailored Properties
复制标题
迈向具有定制特性的受限卡宾
DOI：
10.1021/acs.nanolett.0c04482
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发表时间：
2021-01-11
期刊：
影响因子：
10.8
通讯作者：
Pichler, Thomas
中科院分区：
文献类型：
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作者：
Shi, Lei;Senga, Ryosuke;Pichler, Thomas
将碳炔限制在允许稳定性和受控反应性的空间中是一种非常有吸引力的方法，可以获得具有可调光学和电子特性的材料而没有竞争对手。在这里，我们展示了如何控制单壁碳纳米管的直径打开了生长具有定义和可调带隙的受限碳炔的可能性。管的金属性对碳炔的形成具有最小的影响，而直径在生长中起主要作用。已经发现，受限碳炔的性质可以独立于其长度而定制，并且这些性质主要由其与碳纳米管的相互作用决定。分子动力学模拟已被用来解释这些发现。此外，单壁碳纳米管主体的选择已被证明是至关重要的，即使是合成目前报道的具有最小能隙和显著均匀性的富集碳炔。
Confining carbyne to a space that allows for stability and controlled reactivity is a very appealing approach to have access to materials with tunable optical and electronic properties without rival. Here, we show how controlling the diameter of single-walled carbon nanotubes opens the possibility to grow a confined carbyne with a defined and tunable band gap. The metallicity of the tubes has a minimal influence on the formation of the carbyne, whereas the diameter plays a major role in the growth. It has been found that the properties of confined carbyne can be tailored independently from its length and how these are mostly determined by its interaction with the carbon nanotube. Molecular dynamics simulations have been performed to interpret these findings. Furthermore, the choice of a single-walled carbon nanotube host has been proven crucial even to synthesize an enriched carbyne with the smallest energy gap currently reported and with remarkable homogeneity.