A density functional theory study of small bimetallic PdnAl (n=1–8) clusters

• The geometric evolution of PdnAl (n=1–8) clusters has been studied.
• Doping an Al atom enhances stabilities of the host Pd clusters.
• Pd3Al cluster has a higher stability.
• Charges are transferred from Al atom to Pd atoms in all PdnAl clusters.
• Doping an Al atom decreases the magnetic moments of host Pd clusters.

The geometries, stabilities, and magnetic properties of PdnAl (n=1–8) neutral clusters are studied using density functional theory with generalized gradient approximation. The growth pattern for different sized PdnAl (n=1–8) clusters is Al-substituted Pdn+1 clusters and it keeps the similar framework of the most stable Pdn+1 clusters except n=6 and 8. Al atoms in the ground state PdnAl isomers tend to occupy the most highly coordinated position. The analysis of stabilities shows that doping an Al atom can enhance the stabilities of the host Pd clusters and the magic number characteristic of Pd4 cluster cannot be changed, the Pd3Al cluster has a higher stability. Charges are transferred from Al atom to Pd atoms in all PdnAl clusters, so the Al atom is the electron donor, and Pd atoms are the electron accepters. Doping an Al atom decreases the average atomic magnetic moments of the host Pd clusters.

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