A DFT study on Ni-Ru core–shell nanoparticles: structure, stability, electronic and magnetic properties

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2025-04-02 DOI:10.1007/s11051-025-06300-7

Zhengkai Li, Peiyun Li, Zihao Wang, Ruinan Di, Yizhen Wu, Hui Shi, Jishu Li

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引用次数: 0

Abstract

Monometallic and bimetallic core–shell nanoparticles (MCSNPs and BCSNPs) exhibit excellent stability, electronic, magnetic and the surface chemical properties due to their combination of metallicity and unique core–shell structure. BCSNPs further has synergistic effects. In this study, we systematically studied the geometrical structure, stability, charge transfer, electronic, and magnetic properties of the 13-, 33- and 55-atom Ni-Ru CSNPs using the density functional theory (DFT) calculations. The results show that Ru@Ni BCSNPs with a Ni surface shell are thermodynamically more favorable than the Ni@Ru BCSNPs with a Ru surface shell. Bader charge analysis illustrates that the Ru surface shell of the Ni@Ru BCSNPs displays a negative charge, while the Ni surface shell of the Ru@Ni BCSNPs exhibits a positive charge or approximately electrically neutral. Charge transfer leads to the shift of the d-band centers and further affects the reactivity. Ru@Ni and Ni@Ru BCSNPs have a higher chemical activity than the corresponding Ni or Ru MCSNPs except Ni@Ru₁₂. In addition, the Ni@Ru BCSNPs have significantly stronger magnetism when the Ru atoms segregate on surface region. For the MCSNPs of Ru, the size of the particles has an impact on their total magnetic moments.

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关于 Ni-Ru 核壳纳米粒子的 DFT 研究：结构、稳定性、电子和磁性能

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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.