Related papers: Structure of aluminum atomic chains
We simulate bulk materials under strong currents by following in real-time the dynamics of the electrons under an electric field. By changing the intensity of the electric field, our method can model, for the first time, non-linear effects…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…
Strongly interacting models often possess "dualities" subtler than a one-to-one mapping of energy levels. The maps can be non-invertible, as apparent in the canonical example of Kramers and Wannier. We analyse an algebraic structure common…
We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…
We present first principles calculations based on density functional theory for the conductance of monatomic Al wires between Al(111) electrodes. In contrast to the even-odd oscillations observed in other metallic wires, the conductance of…
Ab initio calculations show that the conductance of short monatomic carbon chain can be dramatically modified by adhering a single H, N, or O atom to the chain. For example, the conductance of the pristine chain gets about two orders of…
The first electrical conductivity measurements of monoatomic carbon chains are reported in this study. The chains were obtained by unraveling carbon atoms from graphene ribbons while an electrical current flowed through the ribbon and,…
The model of nuclear matter built from alpha-particles is proposed. The strong deformed shape for doubly even N=Z nuclides from carbon to magnesium has been determined according to this model. In this paper we undertake very simple…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
Using a tight binding model we calculate the conductance of monovalent atomic chains for different contact geometries. The leads connected to the chains are modelled as semi-infinite fcc lattices with different orientations and couplings.…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
We have investigated the potential energy surface for neutral and charged alanine and glycine chains consisting of up to 6 amino acids. For these molecules we have calculated potential energy surfaces as a function of the Ramachandran…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
When a linear chain of plasmonic nano-particles is exposed to a transverse DC magnetic field, the chain modes are elliptically polarized, in a single plane parallel to the chain axis; hence, a novel longitudinal plasmon-rotation is created.…
Structural phase transitions in two vertically or horizontally coupled channels of strongly interacting particles are investigated. The particles are free to move in the $x$-direction but are confined by a parabolic potential in the…
Isothermal ageing of plastically deformed Mg-Zn-Y alloys resulted in precipitation along {10-12} twin boundaries. The bulky precipitates formed had structures similar to those recently reported for the rod-like \beta' precipitates, but…