Structures and Stabilities of Platinum-Gold Nanoclusters

Logsdail, Andrew ORCID: https://orcid.org/0000-0002-2277-415X, Paz-Borbón, Lauro Oliver and Johnston, Roy L. 2009. Structures and Stabilities of Platinum-Gold Nanoclusters. Journal of Computational and Theoretical Nanoscience 6 (4) , pp. 857-866. 10.1166/jctn.2009.1118

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Abstract

A genetic algorithm, coupled with the empirical Gupta many-body potential, is used to perform global optimisations for Pt–Au bimetallic clusters, with 1:1 composition, over a broad size range (N = 2−100). By analyzing different stability criteria, such as binding energy (Eb) and second difference in energy (Δ2E) the lowest energy structures, i.e., global minima (GM), were determined. Icosahedron-based structures predominate as GM in the small size regime (up to N = 28). For medium sized clusters, e.g., N = 38, a strong preference for FCC-type structures is found. Moreover, a previously predicted GM structure for N = 98, i.e., the Leary Tetrahedron (LT), was found as the GM for 98-atom Pt–Au clusters. Density Functional Theory (DFT) local geometry optimisations were also performed on smaller clusters (N = 2−20). Changes in cluster geometry were small, though relaxations in bond lengths were observed. At the Gupta potential level, it was found that PtcoreAushell segregation is energetically preferred, which was subsequently confirmed by our DFT calculations for selected nuclearities.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Cardiff Catalysis Institute (CCI) Chemistry
Publisher:	American Scientific Publishers
ISSN:	1546-1955
Last Modified:	01 Nov 2022 11:35
URI:	https://orca.cardiff.ac.uk/id/eprint/95481

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