Abstract In this manuscript, is addressed the computational prediction of five new allotropes based on the Squaroglitter structure (tP8 carbon). DFT calculations of tP12, tP16, tP24, oP12 and oP18 allotropes attest their nanotube and cage type. It is determined that they display dynamical and mechanical stability. Regarding the mechanical stability, the calculated values of the shear modulo and Young's moduli of tP167 and oP12 structures are greater than value depicted by the Squaroglitter. Although in general the studied structures, have a smaller mechanical anisotropy in their Young's modulus when compared against the parent structure. In addition, the tP16 structure has a direct band gap of circa 1.61 eV.

中文翻译：

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来自 Squaroglitter 结构的五种碳同素异形体

摘要在这份手稿中，解决了基于 Squaroglitter 结构（tP8 碳）的五种新同素异形体的计算预测。tP12、tP16、tP24、oP12 和 oP18 同素异形体的 DFT 计算证明了它们的纳米管和笼类型。确定它们显示出动态和机械稳定性。关于机械稳定性，tP167 和 oP12 结构的剪切模量和杨氏模量的计算值大于 Squaroglitter 描述的值。尽管与母体结构相比，通常所研究的结构在其杨氏模量方面具有较小的机械各向异性。此外，tP16 结构的直接带隙约为 1.61 eV。