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<p>Carbon’s versatile bonding enables many allotropes; yet, combining high electrical conductivity with ultra-high mechanical strength in a single phase remains challenging. Based on a systematic CALYPSO structure search and first-principles calculations, we propose a novel <i>sp</i><sup>2</sup>–<i>sp</i><sup>3</sup> hybridized carbon allotrope, denoted <i>CMMM</i>-C<sub>36</sub>. It crystallizes in an orthorhombic <i>CMMM</i> structure and is the lowest enthalpy <i>sp</i><sup>2</sup>–<i>sp</i><sup>3</sup> hybrid carbon alltrope. Phonon spectra and ab initio molecular dynamics simulations confirm that <i>CMMM</i>-C<sub>36</sub> is dynamically and thermal stability at ambient conditions. Electronic-structure calculations establish that <i>CMMM</i>-C<sub>36</sub> exhibits one-dimensional metallicity. The structure also exhibits high ideal tensile and shear strength of 81–113 and 74–92 GPa, together with an unusual shear-induced damage–self-repair–strengthening response that allows shear strains exceeding 0.9 before graphitization. These features make <i>CMMM</i>-C<sub>36</sub> a promising prototype for robust carbon conductors with strongly anisotropic transport.</p>

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CMMM-C36: a low-enthalpy sp2–sp3 hybrid carbon allotrope with one-dimensional metallicity and shear-induced self-healing

  • 期刊论文

  • 发表日期：

    2026年2月4日

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  • Mingmei Tang,
  • Zhiwei Wang,
  • Hua Zhong,
  • Yang Yu,
  • Zihe Li,
  • Shuai Chen,
  • Pan Ying

摘要

Carbon’s versatile bonding enables many allotropes; yet, combining high electrical conductivity with ultra-high mechanical strength in a single phase remains challenging. Based on a systematic CALYPSO structure search and first-principles calculations, we propose a novel sp2–sp3 hybridized carbon allotrope, denoted CMMM-C36. It crystallizes in an orthorhombic CMMM structure and is the lowest enthalpy sp2–sp3 hybrid carbon alltrope. Phonon spectra and ab initio molecular dynamics simulations confirm that CMMM-C36 is dynamically and thermal stability at ambient conditions. Electronic-structure calculations establish that CMMM-C36 exhibits one-dimensional metallicity. The structure also exhibits high ideal tensile and shear strength of 81–113 and 74–92 GPa, together with an unusual shear-induced damage–self-repair–strengthening response that allows shear strains exceeding 0.9 before graphitization. These features make CMMM-C36 a promising prototype for robust carbon conductors with strongly anisotropic transport.