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Abstract The optimal chemical ordering configurations of 38-atom trimetallic Pd n Au (32−n) Rh 6 nanoalloys with truncated octahedron (TO) geometry were determined through Monte Carlo Basin-Hopping algorithm employing the Gupta potential, followed by local relaxations. Variations in mixing energy were assessed to compare relative stability, revealing the lowest excess energy at Pd 16 Au 16 Rh 6 composition at the Gupta level. Furthermore, a comprehensive analysis of local atomic pressure was conducted, exploring the factors influencing these pressures.
Garip et al. (2024) studied this question.