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Theoretical Investigation of The interaction Between Noble Metals (Ag, Au, Pd, Pt) and Stanene Nanosheets: A DFT Study

  • Amirali AbbasiEmail author
Article
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Abstract

Adsorption of noble metals (Ag, Au, Pd and Pt) on the pristine stanene monolayers was investigated using the density functional theory calculations. Three different adsorption positions of noble metals on the stanene monolayer were considered, namely the top, valley and hollow sites. The structural stability of the metal adsorbed systems were discussed in term of adsorption energies. The results predict that the adsorption of noble metals on the hollow site of the stanene hexagon is more energetically favorable than that on the top and valley sites. Charge density difference calculations show that the charges were mainly accumulated over the adsorbed noble metals. The significant overlaps between the PDOS spectra of the noble metal and tin atoms indicate the formation of chemical bonds between them. Charge analysis based on Hirshfeld net atomic charges reveals a noticeable charge transfer from the stanene sheet to the adsorbed noble metals. Furthermore, the band structure calculations confirm that Ag and Au adsorbed stanene systems exhibit metallic behavior, whereas Pd and Pt adsorbed ones show semiconductor characteristics. The inclusion of SOC effect does not change the electronic phase of the systems, while the band gap gets narrower. The results confirm that noble metal embedded stanene monolayer can be used as effective and potential candidates for application in next-generation nanoelectronic devices.

Keywords

DFT Stanene Noble metal Charge density difference Band structure 

Notes

Acknowledgements

This work has been supported by Azarbaijan Shahid Madani University.

Supplementary material

10904_2019_1151_MOESM1_ESM.docx (549 kb)
Supplementary material 1 (DOCX 548 kb)

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Molecular Simulation Laboratory (MSL)Azarbaijan Shahid Madani UniversityTabrizIran
  2. 2.Computational Nanomaterials Research Group (CNRG)Azarbaijan Shahid Madani UniversityTabrizIran
  3. 3.Department of Chemistry, Faculty of Basic SciencesAzarbaijan Shahid Madani UniversityTabrizIran

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