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    • Molecular graph theory based study on $Li_n$ cluster: a correlation between physical property and topological descriptors

      PAWAN CHETRI BIJIT BORA TAPAN KUMAR BAISHYA

      Volume 44 Published: 18 July 2021 Article ID 0212

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/044/0212

    • Keywords

       

      Topological descriptors; DFT; lithium; cluster; binding energy; average bond length.

    • Abstract

       

      Minimized structures obtained for $Li_n$ (lithium) clusters (n = 2–10) using DFT-based DMol$^3$ program (Chetri et al 2013 Physica B $430$ 7480) were considered for constructing the molecular graph. The constructed molecular graphs are used to calculate the topological descriptors. These topological descriptors provide various real numbers for different structures. The computed results of binding energy per atom, average bond length and total energy for $Li_n$ cluster (n = 2–10) are plotted against all the topological descriptors. $R_{–1/2}$ and $M_1$ are found to be the best descriptors to estimate binding energy per atom, total energy and average bond length. Further, these two descriptors are linked to the change in number of atoms in $Li_n$ (n = 2–10) clusters such that a mathematical relations are established between them. This study enables us to calculate binding energy per atom, average bond length and total energy for $Li_n$ cluster (where n is any real number) at a very low computational power.

    • Author Affiliations

       

      PAWAN CHETRI1 BIJIT BORA2 TAPAN KUMAR BAISHYA3

      1. Department of Physics, Debraj Roy College, Golaghat 785621, India
      2. Department of Mathematics, Joya Gogoi College, Khumtai 785619, India
      3. Department of Mathematics, Debraj Roy College, Golaghat 785621, India

    • Dates

       
      Published
      18 July 2021
      Manuscript received
      24 April 2021
      Accepted
      24 May 2021
      Final version published online
      18 July 2021

  • Bulletin of Materials Science | News

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