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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/127/10/1853-1858

    • Keywords

       

      Tungsten fluorides; structure; HOMO-LUMO gap; molecular property; DFT.

    • Abstract

       

      The present work deals with a systematic study on WF𝑛 species using ab initio density functional method. The geometrical features related to the equilibrium structures of WF𝑛 species up to 𝑛 = 5 are highlighted and the effect of addition as well as removal of an electron is discussed. The chemical stability of these species is discussed by calculating their HOMO-LUMO energy gap and binding energy per atom. The frontier molecular orbital surfaces are also analyzed. The energy based electronic properties such as ionization potential, electron affinity, absolute electronegativity and chemical hardness are also evaluated which provide insights into chemical reactivity of these species.

    • Author Affiliations

       

      Ambrish Kumar Srivastava1 Anoop Kumar Pandey1 Neeraj Misra1

      1. Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh 226 007, India
    • Dates

       
  • Journal of Chemical Sciences | News

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