ABSTRACT
Quantum-mechanical based methods, such as Density Functional Theory and ab initio, in conjunction with Non-equilibrium Green’s Function method are used to obtain the current-voltage (I-V) characteristic curves of a molecular nano-wire bridging two metallic electrodes. By using the improved chemical software’s, the Hamiltonians of the three main parts of system, i.e. the right lead, the device, the left lead and conductance properties of a molecular wire were calculated.
