Related papers: Dichotomy between Level Broadening and Level Coupl…
Thiol-based self-assembled monolayers (SAMs) on gold surfaces are one of the fundamental building blocks of molecular electronics. The strong chemical affinity of the gold and sulfur (Au-S) enables the formation of close-packed SAMs, but it…
The three band structure of the extended Emery model for the copper-oxide layered materials is analyzed for all the values of the effective tight-binding parameters. The model is characterized by the Cu-O site energy splitting, the Cu-O…
We report the synthesis and characterization of molecular rectifying diodes on silicon using sequential grafting of self-assembled monolayers of alkyl chains bearing a pi group at their outer end (Si/sigma-pi/metal junctions). We…
We demonstrate the application of orbital k-space tomography for the analysis of the bonding occurring at metal-organic interfaces. Using angle-resolved photoelectron spectroscopy (ARPES), we probe the spatial structure of the highest…
We review charge transport across molecular monolayers, which is central to molecular electronics (MoE) using large-area junctions (NmJ). We strive to provide a wide conceptual overview of three main sub-topics. First, a broad introduction…
We study the effects of gating and contact geometry on current through self-assembled monolayers of conjugated molecules strongly coupled to gold electrodes by sulfur ``anchor groups''. The current changes by more than an order of magnitude…
We investigate numerically and on the scaling level the adsorption of a charged colloid on an oppositely charged flexible membrane. We show that the long ranged character of the electrostatic interaction leads to a wrapping reentrance of…
Mean-field electrostatics is used to calculate the bending moduli of an electric double layer for fixed surface charge density of a macroion in a symmetric 1:1 electrolyte. The resulting expressions for bending stiffness, Gaussian modulus,…
Spin-orbit coupling (SOC) and electron-electron interaction can mutually influence each other and give rise to a plethora of intriguing phenomena in condensed matter systems. In pristine bilayer graphene, which has weak SOC, intrinsic…
Recently, modal expansion methods (MEMs) were developed to accurately predict the extinction and scattering spectra of bare and coated plasmonic particles. However, it remains uncertain whether the accuracy of analytical models is preserved…
We study multilevel techniques, commonly used in PDE multigrid literature, to solve structured optimization problems. For a given hierarchy of levels, we formulate a coarse model that approximates the problem at each level and provides a…
Decorating two-dimensional materials with transition-metal adatoms is an effective way to bring about new physical properties that are intriguing for applications in electronics and spintronics devices. Here, we systematically studied the…
We discuss here the effect of band nesting and topology on the spectrum of excitons in a single layer of MoS$_2$, a prototype transition metal dichalcogenide material. We solve for the single particle states using the ab initio based…
We have performed a density functional theory study of the possible layered geometries occurring after dehydrogenation of a self-assembled monolayer (SAM) of biphenyl-thiol molecules (BPTs) adsorbed on a Au(111), as it has been…
Within a phonon-assisted resonance level model we develop a self-consistent procedure for calculating electron transport currents in molecular junctions with intermediate to strong electron-phonon interaction. The scheme takes into account…
Electronic conduction through single molecules is affected by the molecular electronic structure as well as by other information that is extremely difficult to assess, such as bonding geometry and chemical environment. The lack of an…
For any motivic $\mathbb{E}_\infty$-ring spectrum $A$ we construct an equivalence $\rho$ between the $\infty$-category of cellular motivic $A$-module spectra and modules over an $\mathbb{E}_1$-algebra $\Theta$ in $\mathbb{Z} $-graded…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
The two-chain model of correlated fermions, appropriate e.g. for doped spin ladders or carbon nanotubes, is investigated in the weak-interaction limit. It is shown that the model scales to situations with high internal symmetries,…
One of the outstanding challenges for ion trap quantum information processing is to accurately detect the states of many ions in a scalable fashion. In the particular case of surface traps, geometric constraints make imaging perpendicular…