Related papers: Bistability loss as key feature in azobenzene (non…
In molecular nanotechnology, a single molecule is envisioned to act as the basic building block of electronic devices. Such devices may be of special interest for organic photovoltaics, data storage, and smart materials. However, more often…
We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
Azophenine has previously been identified as a controllable molecular switch when deposited on a Cu(110) surface, where it can be in two symmetry-equivalent states. Each of the two states can be set as well as read by means of a scanning…
The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the…
The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The inclusion of non-local collective…
We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example of the molecular switch azobenzene C$_{12}$H$_{10}$N$_{2}$…
Reversible opto-mechanical molecular switch based on a single azobenzene molecule suspended via thiolate links between realistic models of gold tips is investigated. Using a combination of the transfer matrix technique and density…
We have observed reversible light-induced mechanical switching for a single organic molecule bound to a metal surface. Scanning tunneling microscopy (STM) was used to image the features of an individual azobenzene molecule on Au(111) before…
Controlling the activity of proteins with azobenzene photoswitches is a potent tool for manipulating their biological function. With the help of light, one can change e.g. binding affinities, control allostery or temper with complex…
We report here the reversibility and bistability of the switching behavior in an azobenzene derivative induced by the bias applied by a Scanning-Tunneling Microscopy (STM) tip, at low temperature and in ultra-high vacuum environment. This…
We report the electronic transport properties of a new photo-addressable molecular switch. The switching process relies on a new concept based on linear {\pi}-conjugated dynamic systems, in which the geometry and hence the electronic…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
A new azobenzene-thiophene molecular switch is designed, synthesized and used to form self-assembled monolayers (SAM) on gold. An "on/off" conductance ratio up to 7x1E3 (with an average value of 1.5x1E3) is reported. The "on" conductance…
We investigate the transient nonequilibrium dynamics of a molecular junction biased by a finite voltage and strongly coupled to internal vibrational degrees of freedom. Using two different, numerical exact techniques, diagrammatic Monte…
We investigate from first-principles the change in transport properties of a two-dimensional azobenzene monolayer sandwiched between two Au electrodes that undergoes molecular switching. We focus on transport differences between a…
The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of…
Aqueous zinc (Zn)-ion batteries (AZIB) are promising candidates for the next-generation energy store systems due to their high capacity and low cost. Despite their nominal performance, Zn anodes tend to rapidly develop dendrite and…
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…
The discovery of new mechanisms of controlling magnetic properties by electric fields or currents furthers the fundamental understanding of magnetism and has important implications for practical use. Here, we present a novel approach of…