Electronic properties of carbon nanostructures based on bipartite nanocage units

Abstract

Utilizing first-principles simulations, we study the electronic characteristics of a series of carbon nanocages exhibiting bipartite atomic configurations. These nanocages are constructed exclusively through the assembly of hexagonal and tetragonal rings. Our analysis demonstrates the emergence of frontier states within these nanocages, showcasing distinct symmetries as governed by well-established principles grounded in structural dimensions. Additionally, we observe the manifestation of spin-polarized arrangements at the edges of the finite-width versions of these zero-dimensional (0D) structures. Furthermore, we propose these nanocages as fundamental constituents for creating ordered one-dimensional (1D) and two-dimensional (2D) arrangements, aligning with recent experimental findings regarding fullerene-type nanostructures. Although various bonding configurations can link cage-like units, the resulting systems consistently exhibit semiconductor-like behavior for both 1D and 2D nanostructures. The details of interconnecting hierarchies influence the extent of localization of the frontier states within these crystalline systems, concurrently modulating the electronic band gap.