Five carbon allotropes from Squaroglitter structures

Abstract In this manuscript, is addressed the computational prediction of five new allotropes based on the Squaroglitter structure (tP8 carbon). DFT calculations of tP12, tP16, tP24, oP12 and oP18 allotropes attest their nanotube and cage type. It is determined that they display dynamical and mechanical stability. Regarding the mechanical stability, the calculated values of the shear modulo and Young's moduli of tP167 and oP12 structures are greater than value depicted by the Squaroglitter. Although in general the studied structures, have a smaller mechanical anisotropy in their Young's modulus when compared against the parent structure. In addition, the tP16 structure has a direct band gap of circa 1.61 eV.