Electronic properties of carbon nanostructures based on bipartite nanocages units

TL;DR

This study uses first principles simulations to explore the electronic properties of bipartite carbon nanocages, revealing symmetry-dependent frontier states, edge spin polarization, and semiconducting behavior in extended 1D and 2D structures.

Contribution

It introduces a new class of bipartite carbon nanocages and analyzes their electronic properties, including the effects of structural size and connectivity on frontier states and magnetism.

Findings

Frontier states exhibit symmetry dictated by cage size.

Edge spin polarization appears in open nanocages.

All extended systems show semiconducting behavior.

Abstract

We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier states with particular symmetries as dictated by well defined rules based on the size of the structure. We also show that spin-polarized configuration emerge at the edges of open versions of these 0D systems. These cages are further proposed as elementary building blocks for periodic 1D and 2D systems. Even though we find different ways to define the particular bonds making the connection between the cage-like units, these systems always show a semiconducting behavior, both for 1D and 2D cases. However, the details of linking hierarchies interfere in the degree of localization of the frontier states of these crystalline systems.