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<p>The configurations of Co–Pt clusters exhibit significant dependence on the parameterization of the potential function. A comparative analysis of Co–Pt bimetallic clusters using the Gupta potential with two parameter sets (P_I and P_II) is performed. Parameter set P_I was derived by fitting bulk properties, while P_II combined homo- and heteronuclear interactions from binary clusters. Structural optimizations for 38-, 98-, and partial 147-atom Co–Pt clusters were carried out using adaptive immune optimization algorithms (AIOA) and its variants. The results reveal significant parameter-dependent structural differences: in 98-atom Co–Pt clusters, P_I favors truncated octahedral (TO) and Leary tetrahedral (LT) motifs, whereas P_II stabilizes LT and icosahedral (Ih) configurations. Atomic pressure analysis highlights stronger compressive/tensile stresses in P_I-derived clusters, attributed to variations in Co–Co and Co–Pt bond strengths. Excess energy calculations identify Co<sub>56</sub>Pt<sub>42</sub> as the most stable composition for P_II. These findings emphasize the critical role of parameterization in predicting cluster geometries and atomic distributions, with implications for catalytic and magnetic applications.</p>

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Comparative analysis of Co–Pt clusters using Gupta potential with two parameter sets

  • 期刊论文

  • 发表日期：

    2025年7月19日

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  • Xia Wu,
  • Yue Zhang

摘要

The configurations of Co–Pt clusters exhibit significant dependence on the parameterization of the potential function. A comparative analysis of Co–Pt bimetallic clusters using the Gupta potential with two parameter sets (P_I and P_II) is performed. Parameter set P_I was derived by fitting bulk properties, while P_II combined homo- and heteronuclear interactions from binary clusters. Structural optimizations for 38-, 98-, and partial 147-atom Co–Pt clusters were carried out using adaptive immune optimization algorithms (AIOA) and its variants. The results reveal significant parameter-dependent structural differences: in 98-atom Co–Pt clusters, P_I favors truncated octahedral (TO) and Leary tetrahedral (LT) motifs, whereas P_II stabilizes LT and icosahedral (Ih) configurations. Atomic pressure analysis highlights stronger compressive/tensile stresses in P_I-derived clusters, attributed to variations in Co–Co and Co–Pt bond strengths. Excess energy calculations identify Co56Pt42 as the most stable composition for P_II. These findings emphasize the critical role of parameterization in predicting cluster geometries and atomic distributions, with implications for catalytic and magnetic applications.