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源自五元杂环的碳纳米线的第一性原理研究:噻吩、呋喃和吡咯

First-principles study of carbon nanothreads derived from five-membered heterocyclic rings: thiophene, furan and pyrrole.

作者信息

Demingos Pedro G, Balzaretti Naira M, Muniz André R

机构信息

Graduate Program in Materials Science, Universidade Federal do Rio Grande do Sul, 91501-970, Porto Alegre, RS, Brazil.

出版信息

Phys Chem Chem Phys. 2021 Jan 28;23(3):2055-2062. doi: 10.1039/d0cp05847e.


DOI:10.1039/d0cp05847e
PMID:33432942
Abstract

Carbon nanothreads are one-dimensional materials obtained by controlled compression of aromatic molecules. Benzene and other six-membered ring molecules are normally used as precursors, but recent experiments have shown that carbon nanothreads can also be synthesized from five-membered ring heterocyclic compounds such as thiophene and furan, with an improved control of the structure of the final material and potentially easier scalability. In this work we use Density Functional Theory calculations to unveil the structural, electronic and mechanical properties of carbon nanothreads derived not only from thiophene and furan, but also from pyrrole, aiming to encourage experimental efforts towards the synthesis of equivalent 1D materials. Our results show that these new structures are remarkably stable when compared to similar nanothreads derived from benzene and pyridine. The presence of heteroatoms may lead to significant variations on the electronic band gap of these materials compared to conventional nanothreads, without compromising their mechanical properties. These findings suggest that nanothreads derived from five-membered rings are suitable for the same applications proposed for conventional NTs and potential candidates for new ones.

摘要

碳纳米线是通过对芳香分子进行可控压缩而获得的一维材料。通常使用苯和其他六元环分子作为前驱体,但最近的实验表明,碳纳米线也可以由噻吩和呋喃等五元环杂环化合物合成,对最终材料的结构控制得到改善,并且潜在地更容易实现可扩展性。在这项工作中,我们使用密度泛函理论计算来揭示不仅源自噻吩和呋喃,还源自吡咯的碳纳米线的结构、电子和力学性质,旨在鼓励开展合成等效一维材料的实验研究。我们的结果表明,与源自苯和吡啶的类似纳米线相比,这些新结构非常稳定。与传统纳米线相比,杂原子的存在可能导致这些材料的电子带隙发生显著变化,而不会损害其力学性能。这些发现表明,源自五元环的纳米线适用于传统纳米管所提议的相同应用,并且是新应用的潜在候选材料。

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