Ab initio scrutiny of endohedral C fullerenes implanted in between gold electrodes.

Using the smallest non-classical fullerene, we investigate the impact of endohedral fullerene molecules on the quantum transport through molecular junctions, and then compared this with the pure C-based molecular junction. By employing the density functional theory combined with the non-equilibrium Green's function, we contemplated different electronic parameters, namely, density of states, transmission coefficient, energy levels, molecular orbitals, conduction gaps, electron density and their charge transfer. A knowledge of these physical parameters is necessary in order to calculate current and conductance computed using Landauer-Büttiker formalism.

Electrical characterization of C fullerene junctions formed with group 1B metal electrodes.

We present an atomistic theory of electronic transport through single molecular junctions based on smallest stable fullerene molecule, C. The electronic properties of single molecular junctions critically depend on the nature of electrode material. The two probe device is modeled by constraining C between two semi-infinite metal electrodes, from group 1B of periodic table, copper, silver and gold.

The DFT-NEGF scrutiny of doped fullerene junctions.

Using the smallest non-classical fullerene, we investigate the impact of doping at the molecule-electrode interface on the electron transport of molecular junctions. This is accomplished by employing the density functional theory combined with the non-equilibrium Green's function. We contemplate different electronic parameters, namely, density of states, transmission coefficient, energy levels, molecular orbitals, conduction gaps, electron density, and their charge transfer.

First principle electron transport modeling of Be-doped organic molecular junctions.

The transport properties of beryllium doped anthracene molecular junction are investigated using density functional non-equillibrium Green's function method. The equilibrium conductance of anthracene Metal-molecule-Metal (MmM) junction increases by approximately 77% by adding beryllium impurity to it. The electronic transport characteristics under both zero bias as well as finite bias are explored of such molecular junction.

Proliferating miller indices of C fullerene device under DFT-NEGF regime.

We present ab-initio scrutiny of electron transport through C fullerene cleaved with gold electrodes having unique set of miller orientations. The three families of miller indices {100}, {110} and {111} are considered with four exclusive device models for elucidating electronic transport under applied potential of - 2 to +2V. Thereafter, the quantum calculations employing DFT-NEGF are performed for envisaging density of states, transmission function, energy levels, molecular orbitals, charge transfer.