Related papers: Peculiar atomic bond nature in platinum monatomic …
This study reveals a previously unreported phenomenon: elastic softening of synthetic diamonds at temperatures below 1 K. We present ultrasonic measurements on single-crystalline, non-irradiated synthetic diamonds--namely, type-IIa…
Along with high strength, plasticity is what makes metals so widely usable in our material world. Both strength and plasticity properties of a metal are defined by the motion of dislocations - line defects in the crystal lattice that divide…
We have performed first-principles calculations for the mechanic and electric properties of pure Pt nano-contacts and a Pt contact with a single CO molecule adsorbed. For the pure Pt contacts we see a clear difference between point contacts…
Thermopower of molecular junctions is sensitive to details in the junction and may increase, decrease, or saturate with increasing chain length, depending on the system. Using McConnell's theory for exponentially suppressed transport…
Herein, we describe new methods to produce colloidal particle chains of three stiffness regimes that can be observed on a single-particle level, that is, on the level of the monomers that make up the chain; the chains can even be observed…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
The structural dynamics of a 1D mixed-metal cyanide, Cu$_{1/3}$Ag$_{1/3}$Au$_{1/3}$CN, with intriguing thermal properties is explored. All the current known related compounds with straight-chain structures, such as CuCN, AgCN, AuCN and…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While stress-strain curves for a wide range of temperature can be fit to the functional form predicted by entropic network models, many other…
Particle based methods such as the Discrete Element Method and the Lattice Spring Method may be used for describing the behaviour of isotropic linear elastic materials. However, the common bond models employed to describe the interaction…
Phonons change remarkable the interatomic bond length in solids and this work suggest a novel method how this behavior can be displayed and analyzed. The bond-length spectrum is plotted for each of the different atomic bonding types. When…
The zig-zag Nitrogen (N) chain similar to the Ch-N structure has long been considered a potential high energy density structure. However, all previously predicted zig-zag N chain structures similar to Ch-N exhibit imaginary frequencies in…
Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking…
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and stiffening of…
A two-dimensional electron gas in a static external magnetic field exhibits two distinct collective excitation modes. The lower frequency mode propagates along the periphery of the domain almost freely with an extended lifetime, which is…
Using first-principles calculations, we study the magnetism of 5d transition-metal atomic junctions including structural relaxations and spin-orbit coupling. Upon stretching monatomic chains of W, Ir, and Pt suspended between two leads, we…
Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly established. In this communication, we will show that the…