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Understanding the transport characteristics at the atomic limit is the prerequisite for futuristic nano-electronic applications. Among various experimental procedures, mechanically controllable break junction (MCBJ) is one of the well…
Temperature ($T$) dependent conductance $G = G(T)$ data measured in molecular junctions are routinely taken as evidence for a two-step hopping mechanism. The present paper emphasizes that this is not necessarily the case. A curve of $\ln G$…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
Polyoxometalates (POMs) are unconventional electro-active molecules with a great potential for applications in molecular memories, providing efficient processing steps onto electrodes are available. The synthesis of the organic-inorganic…
Platinum radioisotopes are of growing interest for targeted cancer therapy and diagnostic imaging because their decay delivers highly localized radiation doses in tissue, herewith enabling precise DNA damage through Auger-electron emission.…
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…
It is shown that recent experimental data on electronic transport through Pt nanocontacts in the presence of hydrogen admit an explanation in terms of topological and electron-electron correlation grounds. A model Hamiltonian, which…
We discuss the influence of periodic orbits on the dissociation of a model diatomic molecule driven by a strong bichromatic laser fields. Through the stability of periodic orbits we analyze the dissociation probability when parameters like…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
A linearly coupled chain of spin-polarized quantum dots is investigated under the condition that the number of electrons is equal to or less than the number of the dots. The chemical potential of the system, $\mu_{N}=E(N)-E(N-1)$,…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
Single atoms can be considered as basic objects for electron microscopy to test the microscope performance and basic concepts for modeling of image contrast. In this work high-resolution transmission electron microscopy was applied to image…
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description…
Pt-based bimetallic nanoparticles have attracted significant attention as a promising replacement for expensive Pt nanoparticles. In the systematic design of bimetallic nanoparticles, it is important to understand their preferred atomic…
The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
We study the switching behavior of two spin-crossover molecules residing in a nanojunction device consisting of two closely spaced gold electrodes. The spin states are monitored through a real-time measurement of the resistance of the…
Atom probe tomography is frequently employed to characterize the elemental distribution in solids with atomic resolution. Here we review and discuss the potential of this technique to locally probe chemical bonds. Two processes characterize…
Refractory body-centered cubic (BCC) metals and alloys are of extraordinary importance in modern technological and structural applications. However, their wider adoption in science and technology is severely restricted by low-temperature…
We provide a simple set of rules for predicting interference effects in off-resonant transport through single-molecule junctions. These effects fall in two classes, showing respectively an odd or an even number of nodes in the linear…
The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility…