4.3 Article

Magnetic moment quenching in small Pd clusters in solution

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Effects of van der Waals interactions on the structure and stability of Cu8-xPdx (x = 0, 4, 8) cluster isomers

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Summary: Detailed knowledge of the minimum energy and low-lying structures of metal clusters is crucial to understand their physicochemical properties. The effect of van der Waals interactions on the structure and stability of Cu-Pd clusters was investigated in this work. Different density functional theory methods were used to explore the potential energy surface of the clusters and it was found that the inclusion of vdW forces has a significant impact on the energetics and stability of the clusters. Mixing between Cu and Pd atoms to form nanoalloys is favorable, and low-lying isomers may play a key role in catalytic reactions.

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