Abstract
A study of FexCry binary nanoalloy clusters is carried out for sizes n=x+y=13 and 55, the first two closed shell structures. While for n=13, various compositions like x=12 and y=1; x=11 and y=2; x=10 and y=3 ; x=1 and y=12 are studied, for the larger size (n=55) the morphology of a Fe-rich cluster (Fe42Cr13) and a Cr-rich cluster (Fe13Cr42) are analysed. The potential energy surface of the nanoalloys are scanned thoroughly using an evolutionary genetic algorithm in conjunction with a density functional theory based first principles method and the most stable clusters are picked up for every size and composition. A definite hierarchy in Cr-Cr,Fe-Cr and Fe-Fe bonding strengths is seen to determine the stability of the clusters. Cr-Cr bonding is promoted over Fe-Cr bonding which in turn is preferred over Fe-Fe bonding in the nanoalloy systems.
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