Fullerenes are the most popular molecules to use in applications related to molecular electronics because of their superconductive nature. These molecules show a diverse range of properties, including optical, electronic, and structural characteristics. In this work, we focused on the electronic transport properties of molecular devices consisting of the fullerene B or B with different anchor atoms between two gold electrodes in a two-probe configuration. The elements used as anchor atoms in the B molecules were oxygen, selenium, and sulfur, i.e., chalcogens. The current characteristics of these fullerene-based molecular devices were calculated and analyzed. The analysis highlighted the superior electrical conductivity of the pure B device compared to the devices based on its chalcogen-anchored variants. The conductivities of the molecular devices were ranked as follows: pure B > selenium-anchored > sulfur-anchored > oxygen-anchored B. It was also noted that the devices based on B and its chalcogen-anchored variants gave nonzero conductance values at zero bias. These results pave the way for the application of these molecules in future nanodevices utilizing extremely small bias voltages.

Electrical charge transport through thiophene-dithiol-based molecular wires attached to gold electrodes with three different types of crystallographic orientations (<1,1,1>, <1,1,0 > and <1,0,1 >) was investigated. Electron transport in the systems under consideration was evaluated systematically by analyzing current values, transmission spectrum, projected device density of states and zero bias orbital analysis utilizing density functional theory in conjunction with non-equilibrium Green's function. Investigations proved that tuning of conductance in nano-molecular junctions is possible through different electrode orientations. As the HOMO-LUMO gap in the <1,1,0 > oriented thiophene dithiol junction is drastically less than that of the other configurations under consideration, the <1,1,0 > configuration exhibited superior constructive conductance in comparison to other junction orientations. This provided us with ideas for designing pioneering hetero-cyclic nano-scale electronics devices. Also, <1,1,0 > has been found to show negative differential conductance behavior above +2.6 V and below -2.6 V, and hence has potential applications in oscillating and switching circuits.

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It is worth remarking that the C cage like isomer has been the topic of concentrated theoretical research. C single fullerene molecular devices gained a lot of popularity in the field of nano research due to their superlative doping dependent conductive properties. In this work, the double fullerene device has been considered. Here double fullerene molecular junction is created when two C fullerene molecules, one in pristine form and other in doped form, are positioned between gold electrodes. Doping was done firstly by second period elements, boron, nitrogen, oxygen, and fluorine and then by group 14 tetragens, silicon, germanium, tin, and lead. For both the cases current characteristics were investigated. Superior conductivity was observed in the boron doped double C molecular device while the fluorine doped device was the least conducting. Further for group 14 doping, the silicon doped double C device showed maximum current carrying feature, whereas, least value of current was noted in tin doped C device.

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