On the Ground State Structures and Energy Properties of ConPdn (n=1–10) Clusters

Abstract

Abstract State-of-the-art density functional theory calculations have been performed for Co n Pd n ( n = 1–10) clusters using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. Structures and energetic properties were calculated for these clusters. For each cluster size, several hundred isomers were studied to determine the lowest energy structures. Initial structures for the geometry optimization were taken along Born–Oppenheimer molecular dynamics (BOMD) trajectories recorded at different temperatures and considering several spin multiplicities. All structures were fully optimized without any symmetry restriction. The optimized structures were characterized by vibrational analysis. This represents the first systematic study on these bimetallic clusters based on non-symmetry adapted first-principle calculations. Ground state structures, relative stability energy, harmonic frequencies, binding energies, ionization potentials, electron affinities and spin density plots are reported. The analysis of the ground state structure evolution with increasing the cluster size indicates that peculiar structure motives characterize these systems at specific sizes. This work shows that the spin multiplicity of the ground state structure increases with cluster size and that the Pd atoms concentrate on the surface of the core formed by the cobalt atoms.