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Title: Structural Variation of Palladium-Gold and Palladium-Platinum Nanoalloy Clusters and Its Sensitivity to Potential Parameterisation
Ramli Ismail, Roy L. Johnston
University of Birmingham, UK
The structures and elemental ordering of Palladium-Gold (PdAu) and Palladium-Platinum (PdPt) nanoalloy clusters have been studied using a genetic algorithm global optimization technique with the semi-empirical Gupta many-body potential. The variation of these features was investigated as a function of composition and the strength of the heteroatomic interactions, by modifying the bimetallic parameters of the Gupta potential. Structural analysis showed competition between several structural families and four main types of chemical ordering were observed: core–shell; spherical cap; ball-and-cup, and mixed. By finely tuning the Gupta potential, it is possible to qualitatively reproduce the results observed at higher levels of theory, such as Density Functional Theory.
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