h-C63: A new hexagonal superhard metallic carbon allotrope

Carbon is known to form a number of allotropes due to its ability to exist in different hybridizations. Here, based on first-principles calculations combined with crystal structure searching method, a new hexagonal carbon allotrope named h-C63 was proposed. The calculated elastic constants and phonon calculations confirm that h-C63 is dynamically and mechanically stable. We show that h-C63 is a potential superhard material with the hardness of 58.8 GPa, and electronic structure calculations show that this h-C63 is metallic. Keywords: Carbon, Superhard material, First-principles calculations

Abstract licence: CC BY-NC

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