Related papers: Formation and properties of metal-oxygen atomic ch…
We present a Tight-Binding Molecular Dynamics investigation of the stability, the geometrical and the electronic structure of suspended monatomic transition metal chains. We show that linear and stable monatomic chains are formed at…
Recent data have determined that the structure of the high pressure $\epsilon$ phase of solid oxygen consists of clusters composed of four O$_2$ molecules. This finding has opened the question about the nature of the intermolecular…
We study the electrical and transport properties of monoatomic Mo wires with different structural characteristics. We consider first periodic wires with inter-atomic distances ranging between the dimerized wire to that formed by equidistant…
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.…
We investigate the existence of topological phases in a dense two-dimensional atomic lattice gas. The coupling of the atoms to the radiation field gives rise to dissipation and a non-trivial coherent long-range exchange interaction whose…
Metal atomic chains have been reported to change their electronic or magnetic properties by slight mechanical stimulus. However, the mechanical response has been veiled because of lack of information on the bond nature. Here, we clarify the…
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…
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…
We demonstrate the possibility of realizing a neural network in a chain of trapped ions with induced long range interactions. Such models permit to store information distributed over the whole system. The storage capacity of such network,…
We performed density functional theory and tight-binding molecular dynamics calculations to investigate the formation of suspended linear atom chains when stretching gold nanowires along the [110] crystal orientation. We determined that…
Bettini et al. [Nature Nanotech 1, 182 (2006)] reported the first experimental realization of linear atomic chains (LACs) composed of different atoms (Au and Ag). Different contents of Au and Ag were observed in the chains from what found…
The solution to the long standing problem of the cohesion of organic chain compounds is proposed. We consider the tight-binding dielectric matrix with two electronic bands per chain, determine the corresponding hybridized collective modes,…
Based on first-principles calculations we predict a peculiar growth process, where carbon adatoms adsorbed to graphene readily diffuse above room temperature and nucleate segments of linear carbon chains attached to graphene. These chains…
Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
We investigate the dynamics under diabatic expansions/compressions of linear ion chains.Combining a dynamical normal-mode harmonic approximation with the invariant-based inverse-engineering technique, we design protocols that minimize the…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
We consider a hydrogen atom confined in time-dependent trap created by a spherical impenetrable box with time-dependent radius. For such model we study the behavior of atomic electron under the (non-adiabatic) dynamical confinement caused…
Engineering topological quantum order has become a major field of physics. Many advances have been made by synthesizing gauge fields in cold atomic systems. Here, we carry over these developments to other platforms which are extremely well…
Using the Landauer formulation of transport theory and tight binding models of the electronic structure, we study electron transport through atomic wires that form 1D constrictions between pairs of metallic nano-contacts. Our results are…