abstract

• We performed density-functional-theoretic calculations to investigate the structural, energetic, and electronic properties of the binary clusters Ni 26-pXp (X = Pd, Pt) at T = 0 K. For small p, Pd and Pt clusters exhibit similar polyicosahedral structures and similar chemical order, the Pd or Pt atoms occupying positions with the lowest possible coordination numbers, forming islands separated from each other on the cluster surface. For intermediate and large p, there are marked differences between the Pd and Pt clusters. Notably, all the Ni26-pPdp clusters are polyicosahedral, whereas Ni26-pPtp clusters transition from polyicosahedral to cubic between p = 18 and p = 22. Also, whereas Pd atoms continue to constitute separated surface islands for as long as possible as p increases, until the islands eventually coalesce to form a shell surrounding an Ni core, Ni26-pPtp clusters transition from the separated surface islands configuration to the all-Pt structure via a series of configurations featuring Pt and Ni layers. © 2013 AIP Publishing LLC.

authors

• Aguilera Granja Juan Faustino
• Gallego L.J.

publication date

• 2013-01-01

funding provided via

• European Regional Development Fund, FEDER: FIS2012-33126  Grant
• Ministerio de Ciencia e Innovación, MICINN  Grant

published in

• Journal of Applied Physics  Journal

keywords

• Binary clusters; Chemical order; Cluster surfaces; Coordination number; Pd atoms; Polyicosahedral structures; Pt clusters; Structural and electronic properties; Density functional theory; Electronic properties; Nickel; Palladium; Separation; Platinum

Digital Object Identifier (DOI)

• 10.1063/1.4817501

start page

end page

volume

• 114

issue

• 5