Unraveling the electronic influence and nature of covalent bonding of aryl and alkyl radicals on the B12N12 nanocage cluster

Carbon nanocage structures such as fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions have been reported since the discovery of C60, and they offer tremendous promise for investigating materials of low dimensions in an isolated environment. Boron Nitride (BN) nanomaterials such a: nanotubes, nanocapsules, nanoparticles, and clusters have been described in several studies and are predicted to be useful as electronic devices, high heat-resistance semiconductors, nanocables, insulator lubricants, and gas storage materials. The interaction, and electronic of octahedral B12N12 nanocage cluster covalently modified from the attachment of alkyl and aryl radicals were analyzed using Density Functional Theory calculations. The work discusses for the first time to our knowledge the complete investigation of the impact of the grafted aryl and alkyl groups on the electronic, bang gap, and density of states on the B12N12. Furthermore, this is the first complete description of these radicals attaching to a surface of B12N12 nanocage cluster.

Automated summary

Carbon nanocage structures, including fullerene, nanotubes, nanocapsules, nanopolyhedra, cones, cubes, and onions, have been extensively studied since the discovery of C60, and they hold great potential for investigating low-dimensional materials in an isolated environment. Boron Nitride (BN) nanomaterials, such as nanotubes, nanocapsules, nanoparticles, and clusters, have also been investigated and are expected to find applications in electronic devices, high heat-resistant semiconductors, nanocables, insulator lubricants, and gas storage materials. In this work, the interaction and electronic properties of octahedral B12N12 nanocage cluster covalently modified with alkyl and aryl radicals are analyzed using Density Functional Theory calculations. This study provides the first comprehensive investigation of the impact of grafted aryl and alkyl groups on the electronic properties, band gap, and density of states of B12N12, and it also presents the first complete description of these radicals attaching to the surface of B12N12 nanocage cluster.