Related papers: Peculiar atomic bond nature in platinum monatomic …
Experimental observation of 159Tb(n,2n) reaction product was performed with application of the activation technique. Tb specimen of natural composition was irradiated with (d,d) neutrons of 5.39 and 7 MeV energy at the AMANDE neutron…
We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…
Doped strontium titanate becomes superconducting at a density as low as n = 5 x 10^17 cm^-3, where the Fermi energy is orders of magnitude smaller than the longitudinal-optical-phonon frequencies. In this limit the only optical mode with a…
Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
We provide molecular dynamics simulation of heat transport in one-dimensional molecular chains with different interparticle pair potentials. We show that the thermal conductivity is finite in the thermodynamic limit in the chains with the…
We report on the geometry and mechanics of knotted stiff strings. We discuss both closed and open knots. Our two main results are: (i) Their equilibrium energy as well as the equilibrium tension for open knots depend on the type of knot as…
Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…
We show that the band structure of a carbon nanotube (NT) can be dramatically altered by mechanical strain. We employ an atomic force microscope tip to simultaneously vary the NT strain and to electrostatically gate the tube. We show that…
Shear banding, or localization of intense strains along narrow bands, is a plastic instability in solids with important implications for material failure in a wide range of materials and across length-scales. In this paper, we report on a…
We investigate the different transport mechanisms that can occur in pn junction devices made using atomic precision advanced manufacturing (APAM) at temperatures ranging from cryogenic to room temperature. We first elucidate the potential…
Recently, a new two-dimensional carbon allotrope called pentagraphene (PG) was proposed. PG exhibits mechanical and electronic interesting properties, including typical band gap values of semiconducting materials. PG has a Cairo-tiling-like…
By molecular dynamics simulation, discovered is a strange rigid-like nature for a hexagonally packed domain of short chain molecules. In spite of the non-bonded short-range interaction potential (Lennard-Jones potential) among chain…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…
We use Wang-Landau and replica exchange techniques to study the effect of an increasing stiffness on the formation of secondary structures in protein-like systems. Two possible models are considered. In both models, a polymer chain is…
Strongly nonlinear phononic crystals were assembled from a chain of Parylene-C coated steel spheres in a polytetrafluoroethylene (PTFE) holder. This system exhibits strongly nonlinear properties and extends the range of materials supporting…
Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the…
We present a model of the electronic properties of monolayer transition-metal dichalcogenides based on a tight binding approach which includes the effects of strain and curvature of the crystal lattice. Mechanical deformations of the…
We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third, fourth and fifth-row transition metal atoms, as well as of the Group IV elements Si, Ge, Sn and Pb. We find that zigzag…