Superpentagraphene C34: A two-dimensional network structure of C20 fullerene

Abstract

The well-known smallest icosahedral fullerene C20 is comprising five-membered carbon-rings in all sp2 bonding states. Here we identify by ab initio calculations a new quasi two-dimensional (2D) carbon allotrope in sp2-sp3 bonding states, comprising the unusual five-membered C20 fullerene as the basic structural units, with a 34-atom hexagonal cell in P6/mmm(D6h1) symmetry, and term it as spg-C34 superpentagraphene. Total energy calculations show that it is energetically more stable than the previously reported 2D carbon forms such as pentagraphene and ph-graphene. Its structural stability has been verified by phonon mode analysis and ab initio molecular dynamics simulations. Electronic band calculations reveal that this 2D spg-C34 carbon is a semiconductor with a sizable indirect band gap of 3.31 eV. Moreover, we show that such 2D spg-C34 carbon structure has a larger layer modulus (281 N/m), a larger in-plane stiffness (524 N/m), and a smaller Poisson's ratio (0.069) than the values for graphene. These results establish a new exotic quasi-2D carbon phase and offer insights into its outstanding electronic and mechanical properties of two-dimensional carbon structure.