Related papers: Controlled Stability of Molecular Junctions
We present a realistic model of the fragile glass former orthoterphenyl and the results of extensive molecular dynamics simulations in which we investigated its basic static and dynamic properties. In this model the internal molecular…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
Voltage-driven memristive switching has been reported in molecular junctions, yet its microscopic origin often remains elusive. Here, we study three rigid OPE-like derivatives that lack an obvious internal switching pathway using…
A quantum effect at ambient conditions is presented. A benzene dithiol (BDT) molecule or a tetrahydrofuran (THF) molecule is used as a barrier molecule bridging the gold electrodes from a Mechanically Controllable Break junction. It has…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
The rotational and hyperfine spectrum of the $X^1\Sigma^+ \rightarrow B^3\Pi_1$ transition in TlF molecules was measured using laser-induced fluorescence from both a thermal and a cryogenic molecular beam. Rotational and hyperfine constants…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
General multi-channel SN junctions fall into two topological classes depending on whether or not there is a Majorana mode localized at the junction. This is known to lead to different behaviour of the conductance in the presence of…
We investigate the role of topology and distortions in the quantum dynamics of magnetic molecules, using a cyclic spin system as reference. We consider three variants of antiferromagnetic molecular ring, i.e. Cr$_8$, Cr$_7$Zn and Cr$_7$Ni,…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
The structure of MX3 transition metal trichalcogenides (TMTs, with M a transition metal and X a chalcogen) is typified by one-dimensional (1D) chains weakly bound together via van der Waals interactions. This structural motif is common…
This letter reports on the observation of optoelectronic switching in addressable molecular crossbar junctions fabricated using polymer stamp-printing method. The active medium in the junction is a molecular self-assembled monolayer softly…
Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [D. Vonlanthen et al., Angew. Chem., Int. Ed. 48,…
We investigate spin dynamics in $\alpha$-Fe$_{2}$O$_{3}$/Ni$_{80}$Fe$_{20}$ (Py) heterostructures, uncovering a robust mechanism for in-situ modulation of ferromagnetic resonance (FMR) through precise control of temperature, applied…
WO$_3$ is a binary 5d compound which has attracted remarkable attention due to the vast array of structural transitions that it undergoes in its bulk form. In the bulk, a wide range of electronic properties has been demonstrated, including…
Electronic transport across n-Si-alkyl monolayer/Hg junctions is, at reverse and low forward bias, independent of alkyl chain-length from 18 down to 1 or 2 carbons! This and further recent results indicate that electron transport is…
We study transport across a line junction lying between two orthogonal topological insulator surfaces and a superconductor which can have either s-wave (spin-singlet) or p-wave (spin-triplet) pairing symmetry. We present a formalism for…
The electronic structures and magnetic properties of strained monolayer MnPSe3 are investigated systematically by first-principles calculations. It is found that the magnetic ground state (GS) of monolayer MnPSe3 can be significantly…
The unique properties of spin-polarized surface or edge states in topological insulators (TIs) make these quantum coherent systems interesting from the point of view of both fundamental physics and their implementation in low power…