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Calculating the Structural Preference of High Symmetry Clusters for \({\text {Pd}}_{N}\), \({\text {Au}}_{N}\), and \(({\text {PdAu}})_{N}\)

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Computational Characterisation of Gold Nanocluster Structures

Part of the book series: Springer Theses ((Springer Theses))

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Abstract

Computational modelling plays an important role in understanding the properties of nanoclusters, as it allows the prediction of structures for the lowest energy isomer (i.e. the global minimum, GM) [1], as well as providing information on preferential cluster geometries [2], or local minima, and further details such as metal segregation in bimetallic systems [3]. In this chapter the relative energetics will be discussed for different high-symmetry structures composed of Pd, Au, or a combination of the two. Clusters have been created using mathematical constructs, and then energetically minimised. Stability trends are identified for different compositions and geometries, in order to compare our results with experimental observations.

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  1. Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK

    Andrew James Logsdail

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Correspondence to Andrew James Logsdail .

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Logsdail, A.J. (2013). Calculating the Structural Preference of High Symmetry Clusters for \({\text {Pd}}_{N}\), \({\text {Au}}_{N}\), and \(({\text {PdAu}})_{N}\) . In: Computational Characterisation of Gold Nanocluster Structures. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-319-01493-7_2

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