Anticorrosive properties of small Mg and ZnMg clusters investigated by structural and electronic indicators

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2025-02-21 DOI:10.1007/s11051-025-06251-z

Yamina Cheballah, Mohammed Ziane, Karima Cheballah

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引用次数: 0

Abstract

The structural and electronic properties of neutral and charged Mg and ZnMg clusters, for different sizes, have been investigated in order to know how the reactivity of pure magnesium clusters will be influenced by the substitution of a single atom of zinc, and how these clusters interact with the oxygen atom. The calculations have been performed in the framework of the density functional theory in the generalized gradient approximation for the exchange and correlation. The results show that doping with a single Zn impurity is enough to change the structure of the host magnesium cluster and modify the bonding pattern making the structures more stable. The calculated adiabatic electron affinity and vertical detachment energy of pure magnesium clusters show good agreement with the available experimental data and indicate that Zn doping enhances their stability during the reduction process. The adsorption of Zn atom significantly affects the stability of the magnesium clusters during the oxidation process. The calculated results of the adsorption energy of oxygen show that, in general, the reactivity of oxygen atom decreases when the cluster size increase, which impact their anticorrosive properties making them more suitable for generating protective coating layers.

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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.