New nanostructures of carbon: Quasifullerenes Cn-q (n=20,42,48,60)

TL;DR

This paper predicts and analyzes novel quasifullerene carbon nanostructures with unique hybridization and stability properties using DFT and molecular dynamics, expanding the understanding of carbon's allotropic forms.

Contribution

It introduces new quasifullerene structures Cn-q (n=20,42,48,60) predicted via DFT, with analysis of their stability, aromaticity, and chemical properties for the first time.

Findings

New quasifullerene isomers with unique stability.

Chemical properties such as hardness and HOMO-LUMO gaps characterized.

Thermal stability confirmed through molecular dynamics simulations.

Abstract

Based on the third allotropic form of carbon (Fullerenes) through theoretical study have been predicted structures described as non-classical fullerenes. We have studied novel allotropic carbon structures with a closed cage configuration that have been predicted for the first time, by using DFT at the B3LYP level. Such carbon Cn-q structures (where, n=20, 42, 48 and 60), combine states of hybridization sp1 and sp2, for the formation of bonds. A comparative analysis of quasi-fullerenes with respect to their isomers of greater stability was also performed. Chemical stability was evaluated with the criteria of aromaticity through the different rings that build the systems. The results show new isomerism of carbon nanostructures with interesting chemical properties such as hardness, chemical potential and HOMO-LUMO gaps. We also studied thermal stability with Lagrangian molecular dynamics method using Atom- Center Density propagation (ADMP) method.