Abstract Based on density functional theory, a novel carbon allotrope in the Pm-3m space group with cubic symmetry (denoted as cP144 carbon below) is proposed in this work; the conventional cell of the allotrope contains 144 carbon atoms, and its structural properties, mechanical anisotropy properties, electronic properties, and mechanical properties are also predicted. The cP144 carbon is dynamically and mechanically stable, and the related enthalpy of cP144 carbon is smaller than that of T carbon, Y carbon, TY carbon, TII carbon, YII carbon and TYII carbon. cP144 carbon is a carbon material with a microporous structure, and the maximum distance of the microporous structure is 12.172 A together with a minimum distance of 9.918 A. cP144 carbon may be used for hydrogen- and lithium-storage materials. The electronic band structure calculations showed that cP144 carbon is a direct band gap semiconductor material with a band gap of 0.34 eV; such a material can also be considered a photoelectric material. The density of cP144 (1.149 g/cm3) is only approximately two-thirds that of T carbon. The bulk modulus of cP144 carbon is 101 GPa higher than that of Y carbon and TY carbon.

中文翻译：

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一种新型微孔碳材料的物理性质

摘要 基于密度泛函理论，本文提出了一种具有立方对称性的Pm-3m空间群中的新型碳同素异形体（以下记为cP144碳）；同素异形体的常规晶胞含有144个碳原子，对其结构特性、机械各向异性特性、电子特性和机械特性也进行了预测。cP144碳在动态和机械上是稳定的，cP144碳的相关焓小于T碳、Y碳、TY碳、TII碳、YII碳和TYII碳。cP144碳是一种具有微孔结构的碳材料，微孔结构的最大距离为12.172A，最小距离为9.918A。cP144碳可用于储氢和储锂材料。电子能带结构计算表明，cP144碳是一种直接带隙半导体材料，带隙为0.34 eV；这种材料也可以认为是光电材料。cP144 (1.149 g/cm3) 的密度仅为 T 碳的大约三分之二。cP144碳的体积模量比Y碳和TY碳高101GPa。