Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
5 years ago

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

New nanostructures of carbon: Quasi-fullerenes Cn-q (n=20, 42, 48, 60)
Based on the third allotropic form of carbon (Fullerenes), we have studied novel allotropic carbon structures with a closed cage configuration (quasi-fullerenes) by using DFT at the B3LYP/6-31G(d) theory level. Such carbon Cn-q structures (where, n=20, 42, 48 and 60), combine states of hybridization sp1 and sp2 to form different member rings in their structure. A comparative analysis of quasi-fullerenes with respect to their isomers of greater stability (Fullerenes) was also performed to determine the relative stability of these clusters. Chemical Stability and reactivity were evaluated with the following criteria: aromaticity, hardness, chemical potential, sites of nucleophilic/electrophilic attack and HOMO-LUMO gaps. The results showed new isomerism of carbon nanostructures with rich chemical properties due to its different member rings. We also studied thermal stability with Lagrangian molecular dynamics using Atom Centered Density Matrix Propagation (ADMP) method.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X1730333X

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