Abstract
Using Monte Carlo Basin-hopping algorithm within the Gupta potential, a systematic investigation has been performed for the best chemical ordering structures of 19-atom trimetallic [Formula: see text] nanoclusters with double icosahedral geometry. The structures with the lowest energy at Gupta level are then re-optimized by DFT relaxations and the DFT relaxations confirmed the lowest energy structures obtained at the Gupta level indicating the double icosahedron structure is favorable for 19-atom [Formula: see text] nanoclusters. It was observed that the caloric curves exhibit a smoother transition with structural isomerizations other than a sharp jump behavior.
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