Superglitter and squarodiamond, novel C12 (sp2/sp3) and C16 (sp3) allotropes from first principles

Abstract

Original carbon allotropes C12 and C16 called superglitter and squarodiamond from relationships with literature glitter and squaroglitter respectively are shown through DFT-based geometry to be cohesive with energy dependent properties as hardness from the elastic constants, the phonon band structures, and thermal behavior related to diamond. Like C6 glitter, C12 superglitter exhibiting mixed sp2-sp3 carbon hybridization shows metallic behavior and moderate hardness and metallic behavior arising from trigonal C(sp2) forming C=C pairs connecting tetrahedra. Oppositely, C16 showing square C4 motifs as in squaroglitter characterized by both sp2-sp3 carbons, is characterized by edge and corner sharing tetrahedra with only sp3 carbons resulting in insulating behavior and shear modulus and Vickers hardness H(V) larger than 100 GPa as well as heat capacity alike diamond, whence its labeling as squarodiamond. The novel carbon allotropes are proposed as an opportunity to enrich the carbon database and the materials science with potentials of applications as abrasives and in electronic devices.