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

TitleDFT study of the structures and energetics of 98-atom AuPd clusters
Publication TypeJournal Article
Year of Publication2013
AuthorsBruma, A, Ismail, R, Oliver Paz-Borbón, L, Arslan, H, Barcaro, G, Fortunelli, A, Li, ZY, Johnston, RL
ISSN20403364 (ISSN)
KeywordsAu-Pd clusters, Basin hopping, Chemical ordering, Density functional theory, Density functional theory calculations, DFT levels, DFT study, Empirical potentials, Global optimization, Global optimization techniques, Monte Carlo approach, Shell optimization, Structural motifs, Structural optimization

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. This journal is © The Royal Society of Chemistry.