4.7 Article

Computational studies of structural, energetic, and electronic properties of pure Pt and Mo and mixed Pt/Mo clusters: Comparative analysis of characteristics and trends

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Summary: A theoretical approach combining genetic algorithms for global optimization and density-functional tight-binding method for energy calculations was used to determine the structures of Pt-n clusters with sizes ranging from 4 to 60 atoms. The structural motifs of the Pt-n clusters transition from planar to shell-like structures with low symmetry, with meta-stable isomers also playing a role in the growth process. The impact of zero-point vibration and temperature on energetic properties was found to be minimal, indicating that properties at T = 0 are relevant at elevated temperatures. Additionally, the properties of Pt-n clusters were found to differ significantly from those of Au-n clusters, suggesting that AuPt nanoalloys will not exhibit similar properties to pure clusters.

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