Predicted High-Energy Density MN Containing Anionic 18-Crown-6 Ring-Based Polynitrogen Monolayers Acting as Cryptand.

In this study, we investigate the potential of the 18-crown-6-like two-dimensional (2D)-N structure to accommodate electrons from metals without compromising its covalent nitrogen network. Employing the crystal structure prediction enhanced by evolutionary algorithm and density functional theory methodology, we successfully predicted the existence of 16 layered M@2D-N complexes from a total of 39 MN systems investigated at 100 GPa (M = s-block Na-Cs, Be-Ba and d-block Ag, Au, Cd, Hg, Hf, W, and Y). Among those, there are 13 quenchable M@2D-N compounds that are dynamically stable at 1 atm.

Destructive quantum interference in -oligo(phenyleneethynylene) molecular wires with gold-graphene heterojunctions.

Quantum interference (QI) is well recognised as a significant contributing factor to the magnitude of molecular conductance values in both single-molecule and large area junctions. Numerous structure-property relationship studies have shown that -connected oligo(phenyleneethynylene) (OPE) based molecular wires exemplify the impact of constructive quantum interference (CQI), whilst destructive quantum interference (DQI) effects are responsible for the orders of magnitude lower conductance of analogous -contacted OPE derivatives, despite the somewhat shorter effective tunnelling distance. Since molecular conductance is related to the value of the transmission function, evaluated at the electrode Fermi energy, (), which in turn is influenced by the presence and relative energy of (anti)resonances, it follows that the relative single-molecule conductance of - and -contacted OPE-type molecules is tuned both by the anchor group and the nature of the electrode materials used in the construction of molecular junctions (gold|molecule|gold gold|molecule|graphene).