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Structures and Electronic Properties of Small AlnSen (n = 1–5) Clusters

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Abstract

The present study of AlnSen clusters (n = 1–5) has been performed using density functional theory. The ground-state structures of these clusters along with low-lying isomers are explored. The stabilities of clusters are analysed by calculating their binding energy per atom and dissociation energy against different fragmentation channels. All AlnSen clusters are found to be stable, and the structure of Al4Se4 cluster shows higher binding energy per atom as compared to other species. The various electronic parameters of AlnSen clusters such as ionization energy, electron affinity, chemical hardness (η) and absolute electronegativity (χ) are also calculated and discussed in the present study.

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Acknowledgements

AKS acknowledges University Grants Commission, New Delhi, India, for UGC start-up Grant (No. F.30–466/2019(BSR).

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Authors and Affiliations

  1. Department of Physics, University of Lucknow, Lucknow, 226007, India

    Dharmesh Vikram Shukla & Neeraj Misra

  2. Department of Physics, DDU Gorakhpur University, Gorakhpur, 273009, India

    Ambrish Kumar Srivastava

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  1. Dharmesh Vikram Shukla
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  3. Neeraj Misra
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Correspondence to Neeraj Misra.

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Shukla, D.V., Srivastava, A.K. & Misra, N. Structures and Electronic Properties of Small AlnSen (n = 1–5) Clusters. Proc. Natl. Acad. Sci., India, Sect. A Phys. Sci. 91, 181–188 (2021). https://doi.org/10.1007/s40010-019-00653-0

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  • DOI: https://doi.org/10.1007/s40010-019-00653-0

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