Journal of Physical Chemistry C
Journal of Physical Chemistry C
4 years ago

Interaction of Cobalt Atoms, Dimers, and Co4 Clusters with Circumcoronene: A Theoretical Study

Interaction of Cobalt Atoms, Dimers, and Co4 Clusters with Circumcoronene: A Theoretical Study
Andrés Ayuela, Ángel Mañanes, Tomás Alonso-Lanza
We study the interaction of circumcoronene molecule C54H18 with cobalt in the form of atoms, dimers, and clusters of four atoms. We find that the cobalt atom prefers to be on a hollow site in the edge zone. The cobalt dimer is bonded perpendicularly to another different hollow site in the edge zone. The Co4 cluster adopts a tetrahedral shape with a face parallel to circumcoronene, placing each of the three atoms over contiguous hollow sites, starting from the edge. Cobalt remains bonded to circumcoronene as Co2 molecules or Co4 clusters, rather than spread as isolated atoms, because the cobalt–cobalt interaction is stronger than the cobalt–carbon bond. The interaction with cobalt clusters induces a small magnetic moment on circumcoronene. The magnetic moment of cobalt is reduced when bonding to circumcoronene. There is charge transfer between those systems and its direction depends on the relative position of the cluster with respect to circumcoronene. We then propose that the presence of cobalt over circumcoronene or similar polycyclic-aromatic hydrocarbons can be detected in experiments, looking at the carbon isomer shift which arises due to the contact charge densities at the nuclei.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04369

DOI: 10.1021/acs.jpcc.7b04369

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.