Sarthak Gupta, Geeta Rani, Sanjeev Kumar, P. Arun, Kuldeep Kumar
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引用次数: 0
Abstract
Magneto-plasmonic core–shell nanostructures provide a versatile platform for tailoring optical absorption through coupled magnetic and plasmonic interactions. In this work, the optical absorption properties of \(\mathrm{Fe_3O_4}\)–Cs core–shell nanostructures embedded in alkali halide matrices (CsCl, CsBr, and CsI) are theoretically investigated using Maxwell–Garnett effective medium theory combined with frequency-dependent dielectric and magnetic responses. Two configurations are analyzed: (i) \(\mathrm{Fe_3O_4}\) core–Cs shell (Model A) and (ii) Cs core–\(\mathrm{Fe_3O_4}\) shell (Model B). The absorption spectra are investigated as functions of core–shell volume parameter, host dielectric constant, and nanoparticle filling factor. Model A exhibits two hybridized plasmon resonances arising from coupling between the inner \(\mathrm{Fe_3O_4}\)–Cs and outer Cs–host interfaces, while Model B shows a single broadened resonance dominated by the Cs core. Increasing host dielectric constant produces pronounced red shifts, whereas increasing filling factor primarily enhances absorption intensity with minimal change in resonance wavelength. Simulations further show that increasing the magnetic permeability of the \(\mathrm{Fe_3O_4}\) shell enhances magnetic damping, resulting in resonance broadening and reduced plasmon coherence. The results demonstrate that \(\mathrm{Fe_3O_4}\)–Cs nanostructures exhibit tunable magneto-plasmonic absorption characteristics that may be useful for dielectric-environment-sensitive photonic and sensing applications. The calculated optical response suggests that \(\mathrm{Fe_3O_4}\)/Cs core-shell structures may be of interest for future magneto-plasmonic and optical sensing studies.
Magneto-plasmonic core–shell nanostructures enable tunable optical absorption via coupled magnetic and plasmonic interactions, which is relevant for the design of dielectric-environment-sensitive photonic devices and refractive-index-based sensors. The effects of magnetic damping on the optical response were systematically investigated, revealing resonance broadening, reduced plasmonic coherence, and the emergence of weak Fano-type spectral asymmetry.
The optical properties were modeled within the quasistatic approximation using Maxwell–Garnett effective medium theory combined with frequency-dependent dielectric functions (Drude model for Cs) and constant magnetic permeability for \(\mathrm{Fe_3O_4}\). Effective permittivity and permeability of the composite were calculated for varying core–shell volume parameter (\(\beta \)), host dielectric constant (\(\epsilon _{h}\)), filling factor (F), and magnetic permeability (\(\mu \)). Absorption spectra were derived from the imaginary part of the effective refractive index. Python 3.13 was used to implement the numerical simulations and optical modeling of the core–shell nanostructures. The code was developed to calculate effective dielectric and magnetic properties, simulate absorption spectra, and analyze the influence of structural and material parameters on plasmonic behavior (code provided in Supplementary Information).
期刊介绍:
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.