A new family of star-like icosahedral structures for small cobalt clusters Article uri icon

abstract

  • Using a fully unconstrained version of the density-functional method with the generalized gradient approximation to exchange and correlation, we investigate the electronic structure and related properties of free-standing Co13-26 atomic clusters with star-like geometries belonging to an unexpected icosahedral growth pattern. Our results for the binding energies, ionization potentials and electron affinities, provide compelling evidence of the preference for this new family of star-like structures of CoN clusters in the range N = 20-25 instead of the planar hcp- or fcc-based structures proposed so far as the ground state. © 2013 Elsevier B.V. All rights reserved.

publication date

  • 2013-01-01