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Abstract <p>Based on crystal chemistry search and density functional theory (DFT), original tetragonal and orthorhombic C<sub>10</sub> allotropes are proposed with super dense and ultra hard behaviors. Such properties pertain to the exceptional arrangement of distorted corner sharing as well as short C–C connections. The resulting structures are characterized by original topologies. Phonon band structures show stable low frequency acoustic modes as well as higher optic modes with 40 THz band close to experimental diamond Raman line for the orthorhombic allotrope. The calculated specific heat <i>C</i><sub>V</sub> curve shows shape agreement with experimental diamond values particularly for orthorhombic C<sub>10</sub>. The electronic band structure exhibits semi-conducting and insulating behaviors for tetragonal and orthorhombic allotropes respectively.</p>

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Novel Dense and Super Hard Tetragonal and Orthorhombic C10: Crystal Chemistry Rationale and DFT Investigations

  • 期刊论文

  • 发表日期：

    2026年6月18日

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  • Samir F. Matar

摘要

Abstract

Based on crystal chemistry search and density functional theory (DFT), original tetragonal and orthorhombic C10 allotropes are proposed with super dense and ultra hard behaviors. Such properties pertain to the exceptional arrangement of distorted corner sharing as well as short C–C connections. The resulting structures are characterized by original topologies. Phonon band structures show stable low frequency acoustic modes as well as higher optic modes with 40 THz band close to experimental diamond Raman line for the orthorhombic allotrope. The calculated specific heat CV curve shows shape agreement with experimental diamond values particularly for orthorhombic C10. The electronic band structure exhibits semi-conducting and insulating behaviors for tetragonal and orthorhombic allotropes respectively.