Prediction of a three-dimensional carbon allotrope moC(12) with one-dimensional metallicity, superconductivity and mechanical anisotropy

The search for carbon allotropes with exotic electrical and mechanical properties is one of frontier topics in materials science. In this work, we proposed a carbon allotrope, namely moC(12), with unexpected one-dimensional metallicity, superconductivity and mechanical anisotropy via first-principles calculations. This novel carbon allotrope contains 12 atoms in its unit cell with interatomic connections via sp(2)-sp(3) hybridization, forming a three-dimensional spatial sandwich panel anisotropic structure. The dynamic and mechanical stability of the new structure in the ambient state is demonstrated. The one-dimensional conductivity originates from the one-dimensional conductive channel constituted between the sp(2)-hybridized atoms, while in other directions this conductive channel is interrupted by the residual sp(3)-hybridized carbon atoms. Moreover, moC(12) is superconductive, with a superconducting critical temperature of 2.14 K. The unique three-dimensional spatial sandwich panel anisotropic structure endows moC(12) with excellent toughness and also exhibits intense mechanical anisotropy including elasticity and tensile stress-strain. The distinctive conductive and mechanical natures make moC(12) a potential material for probe in the direction measuring.

Automated summary

This work proposes a novel carbon allotrope called moC(12), which exhibits unexpected one-dimensional metallicity, superconductivity, and mechanical anisotropy. It features a three-dimensional spatial sandwich panel anisotropic structure with 12 atoms in its unit cell. The one-dimensional conductivity arises from a conductive channel between sp(2)-hybridized atoms, while the conductive path is interrupted by residual sp(3)-hybridized carbon atoms in other directions. Additionally, moC(12) demonstrates superconductivity and excellent mechanical properties, making it a potential material for directional measurement.