Fullerene as alligator clips for electrical conduction through anthracene molecular junctions

The conductance of a single molecule transport junction comprising anthracene molecular junction (AMJ) with fullerene as alligator clips was investigated using ab-initio density functional theory (DFT) in the Landauer–Imry regime of coherent tunnelling transport. In our previous research, we have already calculated the 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.