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DFT Study of the Structures and Energetics of 98-atom AuPd Clusters

Saturday, November 24, 2012 12:50
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Where size matters

Roy L Johnston

Nanoscale , 2012, Accepted Manuscript

DOI: 10.1039/C2NR32517A, Paper

Alina Bruma, Ramli Ismail, Lauro Oliver Paz-Borbon, Haydar Arslan, Giovanni Barcaro, Alessandro Fortunelli, Ziyou Li, Roy L Johnston

The energetics, structures and segregation of 98-atom AuPd nanoclusters have been investigated using a genetic algorithm global optimization technique with the Gupta empirical potential followed by local minimizations at the…

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