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Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation

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Abstract

Context

A computational representation was used to model the do** and nanomodification of ZnO nanoparticles incorporated in Au/Fe nanocomposite. Au/Fe nanostructure was geometrically and discussed to investigate its electronic properties such electronic band structure and PDOS spectra. Moreover, the ZnO interacted with Au/Fe system was illustrated concerning the modified properties present on the surface of the nanocomposite as it may behave different attribution of band gap evaluated after ZnO modification included. Molecular dynamic simulation of the whole nano system was studied to predict the system stability concerning temperature and energy parameters during 100 ps simulation time. The most effective models under investigation were evaluated using adsorption annealing computations associated with the adsorption energy surface. A highly stable energetic adsorption system was anticipated by the periodic adsorption-annealing calculation.

Methods

Au and Fe pure metals nanostructures were studied as a separate molecule with (0 0 1) plane surface for optimum energy minimization. Dmol3 module in/materials studio software was utilized for this protocol. The designed Au/Fe layers for nanostructure building material was computationally optimized, where DFT level was considered involving generalized gradient approximation (GGA) with Perdew–Burke–Ernzerh (PBE) exchange functional. In the computations of the structure matrix simulation, the global orbital cutoff was selected. To address the weak quantification of the standard DFT functionals, Tkatchenko-Schefer (TS) (DFT + D) was utilized to precisely correct the pairwise dispersion of the functionals. The electrical parameters were interpreted using the reciprocal space of the ultrasoft pseudopotential representation. To overcome the issues of self-electron interaction, the nonlocal hybrid functional with PBE0 method was utilized to calculate the electronic properties of the studied systems. The computations generated are predicated on a particular trajectory of the gamma k-point band energy interpolations proposed in this examination. An investigation into the position of adsorption came after geometric optimization. Adsorbed on an optimized Au/Fe surface, ZnO nanostructure was computationally explored using the Dmol3 simulation software.

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Acknowledgements

We extend our great thanks and gratitude to the Mustansiriyah University, Baghdad, Iraq, for the assistance it provided in completing this research.

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Authors and Affiliations

  1. Computer Department, Faculty of Basic Education, Mustansiriyah University, Baghdad, Iraq

    Waleed K. Mahmood

  2. Department of Applied Sciences, University of Technology, Baghdad, Iraq

    Ghaith Y. Dakhal & Ali Abdullah Issa

  3. Department of Architectural Engineering, University of Technology, Baghdad, Iraq

    Dhurgham Younus

  4. Chemistry Department, Faculty of Science, Alexandria University, Alexandria, Egypt

    Doaa S. El-Sayed

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  1. Waleed K. Mahmood
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  2. Ghaith Y. Dakhal
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  3. Dhurgham Younus
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  4. Ali Abdullah Issa
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  5. Doaa S. El-Sayed
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Contributions

Waleed K. Mahmood: investigation, validation, writing—original draft. Ghaith Yousif Dakhal: validation, data curation, writing—original draft. Dhurgham Younus: methodology, formal analysis, writing—review and editing. Ali Abdullah Issa: Supervision, investigation, validation, data curation, writing—original draft. Doaa S. El-Sayed: resources, methodology, formal analysis, conceptualization, writing—review and editing.

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Correspondence to Doaa S. El-Sayed.

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Mahmood, W.K., Dakhal, G.Y., Younus, D. et al. Comparative properties of ZnO modified Au/Fe nanocomposite: electronic, dynamic, and locator annealing investigation. J Mol Model 30, 165 (2024). https://doi.org/10.1007/s00894-024-05956-7

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