Impact of the terminal end-group on the electrical conductance in alkane linear chains

Abstract

This research presents comprehensive theoretical investigations of a series of alkane-based chains using four different terminal end groups including amine –NH2, thiomethyl –SMe, thiol –SH and direct carbon contact –C.

Orientation preference control: a novel approach for tailoring molecular electronic functionalities

“…S13-S15, ESI †). To simulate the electron transport [44][45][46] through SAMs, we modelled the three-terminal junction shown in the top panels of Fig. S22-S24 (ESI †) (with detailed explanation in the ESI, † section 2.7).…”

High Seebeck coefficient from isolated oligo-phenyl arrays on single layered graphene via stepwise assembly

“…In this study, it was shaped into a cone-shaped tip, and the tip retained its shape due to the formation of a ∼0.7 nm native oxide outer shell (GaOx) upon contact with air. 49,50 It has been proved that this type of tip can contact non-destructively with SAMs4, 8–52 and form Cu/Gr/SAMs/GaOx/EGaIn junction.…”

“…[7][8][9] The electric and thermoelectric properties of molecular junctions have been extensively investigated in recent years, both at the level of individual molecules [10][11][12][13] and self-assembled monolayers (SAMs). [14][15][16] These studies have predominantly focused on noble-metal substrates like gold, silver, and platinum, together with organic molecular backbones, with specific anchor groups, such as thiolate, [17][18][19] pyridine, fullerene, 20,21 and large p systems. 22,23 These anchor groups bind to a metallic substrate and facilitate the spontaneous formation of molecular layers on the substrate.…”

Energy gap and aromatic molecular rings

“…While Kawashima et al [18] proved the NC in solution, it forms a twist stacking arrangement with effective interplanar orbital overlap and exists in equilibrium between stacked and unstacked structures. The same study [18][19][20] also determined the highest occupied molecular orbital and lowest unoccupied molecular orbital energy levels of the slipped and twisted stacks of the NC monomer and estimated the energy gaps for three different NC cyclophanes using the B3LYP/def2-TZVP function.…”