5 years ago

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case

Development of Interatomic Potentials for Supported Nanoparticles: The Cu/ZnO Case
C. Richard A. Catlow, David Mora-Fonz, Alexey A. Sokol, Tomas Lazauskas, Stefan T. Bromley, Scott M. Woodley
We present a potential model that has been parametrized to reproduce accurately metal−metal oxide interactions of Cu clusters supported on ZnO. Copper deposited on the nonpolar (101̅0) ZnO surface is investigated using the new pairwise Cu–ZnO interatomic potentials including repulsive Born–Mayer Cu–O and attractive Morse Cu–Zn potentials. Parameters of these interactions have been determined by fitting to periodic supercell DFT data using different surface terminations and Cu cluster sizes. Results of interatomic potential-based simulations show a good agreement both structurally and energetically with DFT data, and thus provide an efficient filter of configurations during a search for low DFT energy structures. Upon examining the low energy configurations of Cu clusters on ZnO nonpolar surfaces for a range of cluster sizes, we discovered why Cu islands are commonly observed on step edges on the (101̅0) surface but are rarely seen on terraces.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04502

DOI: 10.1021/acs.jpcc.7b04502

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.