Architecture design of novel carbon family: Polyhedra as building blocks

Porous carbon allotropes have important applications in semiconductor devices, energy storage, batteries, catalysis and other fields. Here a new carbon family is proposed with a bottom-up design by the first-principles calculations based on polyhedral units. As an example, the Archimedean polyhedra are used as building blocks for constructing superstructures, and 31 carbon allotropes are proposed following two design rules, where more than 20 structures have not been reported before. All the structures are cage-shape-connected polyhedra, which provide platforms for clathrates. The stability of each structure is confirmed through total energy, phonon dispersion, as well as elastic constants calculations. The mechanical properties vary greatly, and the bulk modulus, Young's modulus, as well as Poisson's ratio have linear relationship with density, which provides an intuitive physical picture. These structures have great differences in electronic properties, which cover metals to wide band gap semiconductors. The varies of energies, mechanical properties, and electronic structure originate from the characteristics of Achimedean polyhedra and the design rules. Insight into such design method would inspire new materials with properties we have yet to imagine.

Automated summary

A new carbon family is proposed through bottom-up design using polyhedral units as building blocks. 31 carbon allotropes are proposed and more than 20 structures have not been reported before. These structures have important applications in semiconductor devices, energy storage, batteries, catalysis, etc.