Investigation of the structures and chemical ordering of small Pd-Au clusters as a function of composition and potential parameterisation

Physical Chemistry Chemical Physics : PCCP
Ramli Ismail, Roy L Johnston

Abstract

The energetics, structures and segregation of Pd-Au nanoalloys (all compositions for 34- and 38-atoms) have been studied using a genetic algorithm global optimization technique with the Gupta empirical potential. Three modifications of the Pd-Au parameters have been studied: parameter set I in which all parameters (A, xi, p, q and r(0)) in the Gupta potential are weighted in a symmetrical fashion; parameter set II (symmetric weighting of only the pair and many-body energy scaling parameters A and xi); and parameter set III (antisymmetric weighting of A and xi). Structural analysis reveals competition between a range of structural families; decahedra, polyicosahedra and truncated octahedra (for 34 atoms) and incomplete-icosahedra-Mackay, decahedra, polyicosahedra (low-symmetry), six-fold-polyicosahedra and a mixed octahedron-icosahedron (Oh-Ih) structure (for 38 atoms). It is shown that, by finely tuning the Gupta potential, it is possible to qualitatively reproduce the results observed at higher levels of theory (e.g. Density Functional Theory). There are four main types of chemical ordering which are observed: core-shell; spherical cap; ball-and-cup; and mixed. It is shown that the chemical ordering and the proportion of Pd-Au...Continue Reading

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Citations

Jul 20, 2010·Physical Chemistry Chemical Physics : PCCP·Scott M Woodley, Richard Catlow
Mar 5, 2015·Physical Chemistry Chemical Physics : PCCP·A SpitaleM M Mariscal
May 12, 2015·Physical Chemistry Chemical Physics : PCCP·Haydar ArslanRoy L Johnston
Dec 21, 2011·Journal of Computational Chemistry·Soumya Ganguly Neogi, Pinaki Chaudhury
Sep 12, 2018·Chemical Society Reviews·Lukáš GrajciarPetr Nachtigall
Dec 12, 2012·Nanoscale·Alina BrumaRoy L Johnston
Apr 24, 2014·Physical Chemistry Chemical Physics : PCCP·A L GouldC R A Catlow
Dec 6, 2011·Physical Chemistry Chemical Physics : PCCP·S NeelamrajuM Jansen

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