Silveira J F R V, Muniz A R
Department of Chemical Engineering, Universidade Federal do Rio Grande do Sul, Porto Alegre, Brazil.
Phys Chem Chem Phys. 2017 Mar 8;19(10):7132-7137. doi: 10.1039/c6cp08655a.
Diamond nanothreads (DNTs) are fully sp-bonded one-dimensional carbon nanostructures, synthesized recently through compression of crystalline benzene. They possess outstanding mechanical strength, suitable for the development of novel nanostructured reinforced materials. In this article, we use density functional theory calculations to investigate the feasibility and physical properties of functionalized DNTs. We show that the stacking and covalent bonding of benzene derivative molecules (toluene, aniline, phenol and fluorobenzene) may lead to stable configurations analogous to benzene-derived DNTs, with functional groups (-CH, -NH, -OH, -F) covalently attached to the surface. The same principle was also applied to pyridine, an aromatic heterocyclic compound, resulting in DNTs containing N heteroatoms within the sp C-C chain. We show that the mechanical properties remain practically unaltered compared to the original material, and that the electronic properties can be tuned upon functionalization. The presence of polar functional groups on DNT surfaces are expected to affect their compatibility with other materials and solvents, enabling the development of novel processes and technological applications using DNTs.
金刚石纳米线（DNTs）是完全由sp键连接的一维碳纳米结构，最近通过对结晶苯进行压缩合成。它们具有出色的机械强度，适合用于开发新型纳米结构增强材料。在本文中，我们使用密度泛函理论计算来研究功能化金刚石纳米线的可行性和物理性质。我们表明，苯衍生物分子（甲苯、苯胺、苯酚和氟苯）的堆积和共价键合可能导致类似于苯衍生的金刚石纳米线的稳定构型，官能团（-CH、-NH、-OH、-F）共价连接在表面。同样的原理也应用于吡啶，一种芳香杂环化合物，从而在sp C-C链中产生含有N杂原子的金刚石纳米线。我们表明，与原始材料相比，机械性能实际上保持不变，并且电子性能可以通过功能化进行调节。预计金刚石纳米线表面极性官能团的存在会影响它们与其他材料和溶剂的相容性，从而能够开发使用金刚石纳米线的新工艺和技术应用。
