Geometric, stability, and electronic properties of gold-doped Pd clusters (Pd n Au, n = 3~20)
Source abstract
Abstract
The structure, stability, and electronic properties of Pd n Au (n = 3~20) clusters are studied by density functional theory. The results show that the clusters studied here prefer three-dimensional structures even with very small atom number. It is found that the binding energies of Pd n Au clusters are higher than the corresponding pure Pd n clusters with the same atom number. Most Pd n Au clusters studied here are magnetic with magnetic moments ranging from 1.0 to 7.0 μ B. The dissociation energies of Pd atoms are lower than the doped gold atom, that is the doped Au atom will increase the mother clusters stability and activity.
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Research context
OpenAlex topics: Nanocluster Synthesis and Applications · Catalytic Processes in Materials Science · Advanced Chemical Physics Studies
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