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Effects of multi-atom doping into Pt13 cluster using Ab initio method

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Abstract

This article mainly intended to investigate the structural and electronic properties of Pt13 cluster with two atoms doped M (Ag, Ir, and Pd) within the framework of the density functional theory. The plane wave and DoS methods along with spin-polarized exchange–correlation functionals have been used to study the isomers of Pt11M2-doped clusters mainly to categorize the lowest energy structures. This work is mainly to analyze the advantage/impact on two atoms doping over the single-atom doping. This work also discusses study on placing two doping atoms at adjacent and opposite positions. In addition to this, the atom clusters stability has been examined based on the total energy and binding energy calculations. The comparative analysis of Pt11M2 isomer reveals that adjacent doping positions show the lowest energy than opposite positions. Further study of Bader charge analysis of Pt11M2 cluster indicates charge transfer within the atomic structure ranging from − 1.37 to  + 1.17e. Overall, this article outlines the significance of placing the atoms at strategic places of the adjacent site and opposite site of Pt11M2 cluster as well as in obtaining the lowest energy structure.

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Author notes

  1. R. Manavalan and N. Gopalakrishnan have contributed in guiding and evaluating this work.

Authors and Affiliations

  1. Department of Physics, National Institute of Technology, Tiruchirappalli, 600015, India

    B. Arunachalam & N. Gopalakrishnan

  2. System Software Development Group, Centre for Development of Advanced Computing, Bangalore, 560038, India

    B. Arunachalam & R. Manavalan

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  1. B. Arunachalam
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Contributions

Arunachalam B helped in overall idea, design, concepts, experiments, and writing the paper. Manavalan R and Gopalakrishnan N contributed to guidance and evaluating the results.

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Correspondence to B. Arunachalam.

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Arunachalam, B., Manavalan, R. & Gopalakrishnan, N. Effects of multi-atom doping into Pt13 cluster using Ab initio method. Theor Chem Acc 141, 52 (2022). https://doi.org/10.1007/s00214-022-02908-3

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