• Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/pram/088/05/0078

    • Keywords

       

      HOMO; LUMO; fullerenes; alligator clips; eigenstates; molecular energy spectrum; hybridization; coupling; tunnelling

    • Abstract

       

      The conductance of a single molecule transport junction comprising anthracene molecular junction (AMJ) with fullerene as alligator clips was investigated using $\it{ab-initio}$ density functional theory (DFT) in the Landauer–Imry regime of coherent tunnelling transport. In our previous research, we have already calculatedthe electrical transport properties of aromatic molecules with thiol, amine, hydroxyl and selenol end groups concluding the exceptional assistance in the formation of robust molecular junctions. In this article, we have presented the suitability of fullerene anchoring in coupling anthracene molecule with gold electrodes. AMJ with boron-20 (B-20) and C-20 alligator clips exhibited strongest conduction in contrast to nitrogen, oxygen, fluorine and neon alligator clips.

    • Author Affiliations

       

      RUPAN PREET KAUR1 RAVINDER SINGH SAWHNEY1 DERICK ENGLES1

      1. Department of Electronics Technology, Guru Nanak Dev University, Amritsar 143 001, India
    • Dates

       
  • Pramana – Journal of Physics | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.