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Issue 2, 2013
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DFT study of the structures and energetics of 98-atom AuPd clusters

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Abstract

The energetics, structures and segregation of 98-atom AuPd nanoclusters are investigated using a genetic algorithm global optimization technique with the Gupta empirical potential (comparing three different potential parameterisations) followed by local minimizations using Density Functional Theory (DFT) calculations. A shell optimization program algorithm is employed in order to study the energetics of the highly symmetric Leary Tetrahedron (LT) structure and optimization of the chemical ordering of a number of structural motifs is carried out using the Basin Hopping Monte Carlo approach. Although one of the empirical potentials is found to favour the LT structure, it is shown that Marks Decahedral and mixed FCC-HCP motifs are lowest in energy at the DFT level.

Graphical abstract: DFT study of the structures and energetics of 98-atom AuPd clusters

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Publication details

The article was received on 30 Aug 2012, accepted on 20 Nov 2012 and first published on 23 Nov 2012


Article type: Paper
DOI: 10.1039/C2NR32517A
Citation: Nanoscale, 2013,5, 646-652
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    DFT study of the structures and energetics of 98-atom AuPd clusters

    A. Bruma, R. Ismail, L. Oliver Paz-Borbón, H. Arslan, G. Barcaro, A. Fortunelli, Z. Y. Li and R. L. Johnston, Nanoscale, 2013, 5, 646
    DOI: 10.1039/C2NR32517A

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