{"title":"利用Gupta势对两个参数集的Co-Pt簇进行比较分析","authors":"Xia Wu, Yue Zhang","doi":"10.1007/s11051-025-06399-8","DOIUrl":null,"url":null,"abstract":"<div><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></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 8","pages":""},"PeriodicalIF":2.6000,"publicationDate":"2025-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparative analysis of Co–Pt clusters using Gupta potential with two parameter sets\",\"authors\":\"Xia Wu, Yue Zhang\",\"doi\":\"10.1007/s11051-025-06399-8\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><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></div>\",\"PeriodicalId\":653,\"journal\":{\"name\":\"Journal of Nanoparticle Research\",\"volume\":\"27 8\",\"pages\":\"\"},\"PeriodicalIF\":2.6000,\"publicationDate\":\"2025-07-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nanoparticle Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11051-025-06399-8\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nanoparticle Research","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11051-025-06399-8","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Comparative analysis of Co–Pt clusters using Gupta potential with two parameter sets
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.
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.
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