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    • 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



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

  • Pramana – Journal of Physics | News

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      Posted on July 25, 2019

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