Two different types of geometric electrode configurations were utilized to form C24 fullerene based molecular junction. The C24 molecule was intercalated in-between gold electrodes with two different shapes viz. knife edge and flat edge and the resultant molecular junctions (MJs) were simulated using nonequilibrium Green's function combined with semiempirical extended Huckel theory (EHT). Different transport parameters, namely projected device density of states, current-voltage curve, differential conductance curve, molecular orbitals, and transmission spectra were investigated at discrete bias voltages to gain insight about the various transport phenomena occurring in these molecular junctions. The results show that when the C24 fullerene is placed in between the flat-edged electrodes, current and conductance are higher in magnitude in comparison to the knife-edged configuration. These deductions give us a new perspective to design advanced molecular devices for electronics applications in the future.
Keywords: C24 fullerene; Extended Huckel theory; Geometronics; Nonequilibrium Green’s function.