To perform non-equilibrium Green′s function (NEGF) computations we dissected our systems into three regions, that consist of a scattering region and two semi-infinite electrodes. No direct interaction between the electrodes was considered. The Au (001) surface of a bulk gold structure was selected to utilize the electrodes. Each electrode consists of 5 and 4 gold layers in sequence, and a single Au atom as the tip of the electrode. The optimized system was embedded between two gold atoms at the tips of the electrodes via the α-carbon atoms of the fullerene. Five possible connection modes were considered, see Fig. . We fixed the distance between the tip and the α-C to 2.33 Å that is the optimized bond length of α-C-Au at PBE /DZP 48 computational level as described elsewhere. DFT-NEGF computations using generalized gradient approximation (GGA) functional developed by Perdew, Burke, and Ernzerhof (PBE) as implemented in the TranSiesta package combined with double-ζ polarized basis set as implemented in Siesta suite of programs were used for all electron transport computations. The energy cut-off was set to 300 Ry for the real space grid. Γ points for sampling were used for the first Brillouin zone in the molecular region and 1×1×100