Abstract Highly porous and mechanically stable nanostructures are of great interest for applications in selective membranes, adsorbents, catalysts and sensors. In this study, we use Density Functional Theory calculations and Molecular Dynamics (MD) simulations to demonstrate the feasibility of a novel class of porous carbon-based nanostructures with uniform pore size distributions, formed by covalent bonding of porous fullerenes. Their corresponding mechanical and electronic properties are evaluated, and results show that they typically exhibit an outstanding mechanical strength and electronic behavior ranging from metallic to semiconducting, depending on the hybridization of the covalent interconnections and dimensionality. The efficacy of these materials as molecular sieves is also demonstrated using MD simulations of gas transport across the nanoporous structure. This combination of properties makes these nanostructures suitable for the development of novel porous functional materials with several potential applications.

中文翻译：

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基于多孔富勒烯共价键的纳米多孔碳超结构

摘要 高度多孔且机械稳定的纳米结构在选择性膜、吸附剂、催化剂和传感器中的应用具有重要意义。在这项研究中，我们使用密度泛函理论计算和分子动力学 (MD) 模拟来证明一类具有均匀孔径分布的新型多孔碳基纳米结构的可行性，这种结构由多孔富勒烯的共价键合形成。评估了它们相应的机械和电子特性，结果表明它们通常表现出出色的机械强度和电子行为，从金属到半导体，这取决于共价互连和维度的混合。这些材料作为分子筛的功效也使用穿过纳米多孔结构的气体传输的 MD 模拟得到了证明。这种特性的组合使这些纳米结构适合开发具有多种潜在应用的新型多孔功能材料。