Related papers: Robust organic radical molecular junctions using a…
The magnetic and transport properties of the metal phthalocyanine (MPc) and F$_{16}$MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S-Au wires are investigated by density functional theory within…
We provide an experimental proof-of-concept for a robust, continuously rotating microstructure - consisting of two metallodielectric (gold-polystyrene)Janus particles rigidly attached to each other - which is driven in uniform ac fields by…
The energetic positions of molecular electronic states at molecule/electrode interfaces are crucial factors for determining the transport and optoelectronic properties of molecular junctions. Strong light--matter coupling offers a potential…
The application of two-dimensional (2D) semiconductors, such as monolayer MoS2, is limited by the high contact resistance commonly attributed to interfacial barriers at metal contacts. Furthermore, the dependence of electrical conductivity…
Disordered alloys of silver and gold have been in the interest of the condensed matter community for decades since they are the prototype of the ideal solid solution due to the chemical similarity of their constituents and due to their…
We have carried out a density functional study of unoccupied, resonance states in a single Au atom, dimers, a trimer and infinite Au chains on the NiAl(110) surface. Two inequivalent orientations of the ad-chains with substantially…
Single molecule junctions exhibit dynamic structural configurations that strongly influence their electronic and thermoelectric properties. Here, we combine conductance (G) and Seebeck coefficient (S) measurements using the novel AC based…
We present {\it ab initio} density-functional calculations of molecular solids formed from C$_{28}$-derived closed-shell fullerenes. Solid C$_{28}$H$_4$ is found to bind weakly and exhibits many of the electronic structure features of solid…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…
CdSe-Au networks were synthesized by a colloidal chemistry technique. They entail CdSe nanorods with a diameter of ~10 nm and a length of ~40 nm, which are joined together by Au domains (~5 nm). Individual networks were positioned by AC…
All-solid-state Li-ion batteries promise safer electrochemical energy storage with larger volumetric and gravimetric energy densities. A major concern is the limited electrochemical stability of solid electrolytes and related detrimental…
Material with metallic $\sigma$-bonding bands is expected to be a high-temperature superconductor, due to the sensitivity of $\sigma$ electrons to lattice vibration. Based on the first-principles calculations, electronic structures of…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
In this paper an experimental study of the interaction of hydrogen molecules with gold nanowires is presented. Our results show, that chains of Au atoms can also be pulled in hydrogen environment, however in this case the conductance of the…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
Using the break junction (BJ) technique we show that Au(RS)2 units play a significant role in thiol-terminated molecular junctions formed on gold. We have studied a range of thiol-terminated compounds, either with the sulfur atoms in direct…
We calculate the rates of formation and detection of ultracold Cs_2 molecules obtained from the photoassociation of ultracold atoms through the double-well 0g- (6S1/2 + 6P3/2) state. We concentrate on two features previously observed…
The non equilibrium Green function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so called self-consistent Born…
Superconducting resonators play a crucial role in the development of quantum technologies such as quantum computing or high performance detectors. Yet, one of their main limitations regarding to noise and sensitivity is the interaction with…
Understanding the physical and chemical mechanisms occurring during the forming process and operation of an organic resistive memory device is a major issue for better performances. Various mechanisms were suggested in vertically stacked…