Interaction of hydrogen with palladium–copper nanoalloys

Palladium clusters, free and supported on surfaces, and their applications in hydrogen storage

“…For clusters up to about Pd 20 , extensive searches have been performed by combining DFT with genetic algorithms, 25,26 basin hopping strategies, 27 particle swarm optimization, 28 or using a large set of initial structures. 22,29–31 Fig. 1 shows the structures of Pd 3 to Pd 10 , taken from the work of Granja-DelRío et al , 25 who used a genetic algorithm and the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional.…”

“…34 The icosahedral structure predicted by other authors 22,31 is only 0.04 eV higher in energy. Small differences between different studies are not surprising, because small metallic clusters, and in particular Pd n clusters, have low-lying isomers close in energy to the global minimum 22,27–31 and become thermally accessible. This has been studied in detail for Pd 8 by Luna-Valenzuela et al 27 By performing density functional calculations with the PBE exchange–correlation functional 32 they found four isomers within an energy range of 0.17 eV above the lowest energy structure, a bicapped octahedron.…”

The geometry, electronic and magnetic properties of Zr n Ni (n = 2-14) clusters: A first-principles jointed particle-swarm-optimization investigation

“…Same quenching of magnetic moments can also be found in other transition metal doped clusters. For example, the magnetic moment of Co atoms in Si n Co clusters is completely quenched at Quenching of magnetic moments is also found in binary transition-metal clusters like Ag 10 Co [56] and Cu 4 Pd 2 [57]. Using the spin density distribution, which is defined as the difference between the spin up ( ) r r  and spin down ( ) r r  components of the electron density in real space:…”