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

作者：Celaya Christian A^*; Muniz Jesus; Sansores Luis Enrique

来源：Computational and Theoretical Chemistry, 2017, 1117: 20-29.

DOI：10.1016/j.comptc.2017.07.013

• DFT
• Quasi-fullerenes
• Allotropic
• Encapsulation
• Energy storage

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 DFF at the B3LYP/6-31G(d) theory level. Such carbon Cn-q structures (where, n = 20, 42, 48 and 60), combine states of hybridization sp(1) and sp(2) 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.

• 出版日期2017-10-1