“…Calculations based on density functional theory (DFT) yielded promising results [10,13,14] for isocyanide-linked molecules in terms of absolute conductance compared with thiol-linked ones. Previous experimental work reports on transport measurements through self-assembled monolayers (SAM), embedded between metallic electrodes [11,15,16,17] or contacted using scanning probe techniques. [18] Herein, we have systematically studied the influence of the chemical nature of the molecule-metal contact on the chargetransport properties of single-molecule junctions using two different anchor groups, namely, thiol (-SH) and isocyano (-NC) groups.…”