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

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.