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

IF 2.6 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2025-07-19 DOI:10.1007/s11051-025-06399-8

Xia Wu, Yue Zhang

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引用次数: 0

Abstract

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.

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利用Gupta势对两个参数集的Co-Pt簇进行比较分析

Co-Pt簇的结构表现出对势函数参数化的显著依赖。利用Gupta电位（P_I和P_II）对Co-Pt双金属团簇进行了比较分析。参数集P_I通过拟合体积性质得到，而P_II则结合了二元团簇的同核和异核相互作用。采用自适应免疫优化算法（AIOA）及其变体对38、98和部分147原子的Co-Pt簇进行结构优化。结果显示了显著的参数依赖结构差异：在98原子Co-Pt簇中，P_I倾向于截断八面体（TO）和Leary四面体（LT）结构，而P_II则稳定LT和二十面体（Ih）结构。原子压力分析表明，由于Co-Co和Co-Pt键强度的变化，p_i衍生团簇的压缩/拉伸应力更强。多余能量计算表明，Co56Pt42是P_II最稳定的组成。这些发现强调了参数化在预测团簇几何形状和原子分布方面的关键作用，对催化和磁性应用具有重要意义。

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来源期刊

Journal of Nanoparticle Research 工程技术-材料科学：综合

CiteScore

4.40

自引率

4.00%

发文量

198

审稿时长

3.9 months

期刊介绍： The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size. Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology. The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.