Related papers: Peculiar atomic bond nature in platinum monatomic …
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…
The addition of transition metals (TM) to III-V semiconductors radically changes their electronic, magnetic and structural properties. In contrast to the conventional semiconductor alloys, the lattice parameter in magnetic semiconductor…
A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework…
The shape of a polymer plays an important role in determining its interactions with other molecules and with the environment, and is in turn affected by both of them. As a consequence, in the literature the shape properties of a chain in…
We consider non-Hermitian ${\cal PT}$-symmetric tight-binding chains where gain/loss optical potentials of equal magnitudes $\pm{\rm i}\gamma$ are arbitrarily distributed over all sites. The main focus is on the threshold $\gamma_c$ beyond…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…
Emitters strongly coupled to a photonic crystal provide a powerful platform for realizing novel quantum light-matter interactions. Here we study the optical properties of a three-level artificial atomic chain coupled to a one-dimensional…
Patchy colloidal platelets with convex, non-spherical shapes have been realized with different materials at length scales ranging from nanometers to microns. While the assembly of these hard shapes tends to maximize edge-to-edge contacts,…
The statistical mechanics of a ribbon polymer made up of two semiflexible chains is studied using both analytical techniques and simulation. The system is found to have a crossover transition at some finite temperature, from a type of short…
We present an atomistic investigation of the influence of strain on the electronic properties of quantum dots (QD's) within the empirical $s p^{3} s^{*}$ tight-binding (ETB) model with interactions up to 2nd nearest neighbors and spin-orbit…
Consistently atomistic understanding of the mechanism behind the intriguing behavior of low-dimensional systems including monatomic chains, hollow tubes, surface skins, nanocavities, nanowires, and nanograins has long been a high challenge.…
Digital image correlation of laser-ablated platinum nanoparticles on the surface of a polycrystalline metal (nickel-based superalloy Rene 88DT) was used to obtain the local strain behavior from an in situ scanning electron microscope…
We study the conductance of an interconnect between two graphene leads formed by a single-atom carbon chain. Its dependence on the chemical potential and the number of atoms in the chain is qualitatively different from that in the case of…
We employ computer simulations and thermodynamic integration to analyse the effects of bending rigidity and slit confinement on the free energy cost of tying knots, $\Delta F_{\rm knotting}$, on polymer chains under tension. A…
We have applied first-principles density-functional calculations to the study of the energetics, and the elastic and electronic properties of monatomic wires of Au, Cu, K, and Ca in linear and a planar-zigzag geometries. For Cu and Au…
Electronic properties of the metallic pyrochlore oxide Cd2Re2O7 are studied by means of electrical resistivity and Hall measurements. Semimetallic band structures are revealed as expected from band structure calculations. It is found that…
The influence of bond randomness on long range magnetic ordering in the weakly coupled S = 1/2 antiferromagnetic spin chain materials Cu(py)2(Cl1-xBrx)2 is studied by muon spin rotation and bulk measurements. Disorder is found to have a…
We study the magneto-elastic coupling behavior of paramagnetic chains in soft polymer gels exposed to external magnetic fields. To this end, a laser scanning confocal microscope is used to observe the morphology of the paramagnetic chains…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
It has been shown in recent experiments that electronic transport through a gold monatomic nanowire is dissipative above a threshold voltage due to excitation of phonons via the electron-phonon interaction. We address that data by…