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