3 years ago

Stability of edge magnetism in functionalized zigzag graphene nanoribbons

Stability of edge magnetism in functionalized zigzag graphene nanoribbons
Graphene nanoribbons are attractive candidates for future technological applications due to exceptional electronic and magnetic properties. We investigate the stability of edge magnetism in zigzag graphene nanoribbons with indene-type functionalized edges, recently synthesised on Au(111) in our laboratory. Using density functional theory (DFT) calculations, we show that the functionalized nanoribbons preserve most electronic properties of the pristine ribbon, with band modifications making edge magnetism sensitive or unstable to environmental influences. The tendency towards such instability already emerges when the system is investigated with a simple mean field Hubbard model where the on-site Coulomb repulsion can be parametrically tuned. It becomes fully evident in DFT calculations when the mostly dispersive interactions between the nanoribbon and the metal substrate are modeled using different van der Waals correction schemes. One of such schemes gives results in agreement with spectroscopy experiments in which the highest occupied and lowest unoccupied states locate on the unmodified and modified zigzag edge sections, respectively. When a different dispersion correction approach is considered, theory predicts, despite a very similar adsorption geometry, an inversion of occupied/unoccupied states and a 60% reduction in absolute magnetization. Such sensitivity with respect to small perturbations is discussed.

Publisher URL: www.sciencedirect.com/science

DOI: S0008622317308047

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.