Structural and mechanical properties of H6-carbon AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.10.032

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Highlights • H6-carbon is stable under isotropic or tetragonal deformations. • H6-carbon is unstable under trigonal deformations. • Cohesive energy of H6-carbon is 8.44 eV. • Small electronic energy gap indicates that H6-carbon is metallic. First-principles density-functional investigations on H6-carbon of all sp2-bonds are presented, which show that H6-carbon is stable under isotropic deformations and tetragonal deformations of volume-conserving. However, H6-carbon cannot withstand trigonal deformations and may undergo phase transitions under triaxial shear, although it presents a bulk modulus of 273 GPa as a hard material. H6-carbon also exhibits metastability against diamond as the difference of cohesive energy is 0.80 eV. Small electronic energy gap of band structure indicates that H6-carbon is metallic.