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Compositional effects in NaK alloy clusters have been studied using bondorder length strength notation and density functional theory calculations. Theresults reveal binding energy shifts of the NaK alloy clusters under differentelemental compositions. Atomic arrangements that can be used to predict thestructures of stable experimental NaK alloys were also obtained. Our study ofthese alloy nanoclusters has uncovered a trend correlating atomic position andcomposition with binding energy. We believe this data will help in theexperimental preparation of alloy nanoclusters.

DFT-based energy shifts screening of Na$_x$K$_{55-x}$ alloy clusters