Length-dependent high-frequency response of aromatic and aliphatic molecules: predictions from first-principles calculations

Nanoarchitectonics of molecular self assembled monolayers by transition metal ion intercalation for enhancement of molecular junction conductivity

“…Another factor that affects the electronic transport properties of molecular junctions 37 is the electrostatic potential profile in the system. To see effect of the metal atom incorporation on the electrostatic potential variations, we plot in Fig.…”

“…Structural optimizations are conducted using DFT within the generalized gradient approximation of Perdew–Burke–Ernzerhof (PBE) for the exchange–correlation energy 39 following the optimization procedures described in detail in ref. 37. Grimme's D3 PBE empirical correction 40 is used to account for non-bonded van der Waals interactions and 5 × 5 × 150 × Monkhorst–Pack 41 k -points are taken for Brillouin zone integration.…”