Related papers: Gentle tension stabilizes atomically thin metallen…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
The discovery of graphene some ten years ago was the first proof of a free-standing two-dimensional (2D) solid phase. Here, using quantum molecular dynamics simulations of nanoscale gold patches suspended in graphene pores, we predict the…
Two-dimensional (2D) metallic lattices with kagome topology provide a unique platform for exploring the interplay between geometric frustration, reduced coordination, and lattice stability in elemental systems. Motivated by the recent…
The dynamical stability of three-dimensional (3D) Lennard-Jones (LJ) crystals has been studied for many years. The face-centered-cubic and hexagonal close packed structures are dynamically stable, while the body-centered cubic structure is…
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer lattice of gold atoms, we explore its proposed silver and…
We theoretically investigate the dynamical stability of one-dimensional fullerene polymers by computing the phonon dispersion relations within the atomistic approach. We find that only seven models among 54 models proposed previously [J.…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
The method of mathematical modeling was used for the calculation of the structural, electronic, phonon, and other characteristics of various normal phases of phosphorus hydrides with stoichiometry PHk. It was shown that the di-phosphine may…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
We study the dynamical stability of elemental two-dimensional (2D) metals from Li to Pb by calculating the phonon band structure from first principles, where 2D structures are assumed to be planer hexagonal, buckled honeycomb, and buckled…
In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
Enhancing the kinetic stability of glasses often necessitates deepening thermodynamic stability, which typically compromises ductility due to increased structural rigidity. Decoupling these properties remains a critical challenge for…
Low-buckled silicene, germanene, and stanene are group$-IV$ graphene allotropes. They form a honeycomb lattice out of two interpenetrating ($A$ and $B$) triangular sublattices that are vertically separated by a small distance $\Delta_z$.…
Crystalline noble metal flakes are emerging as versatile platforms in nanophotonics, enabling a broad range of optical phenomena and applications. Their atomically flat surfaces, high crystallinity, and superior optical quality open new…
Catalyst particles or complexes suspended in liquid films can trigger chemical reactions leading to inhomogeneous concentrations of reactants and products in the film. We demonstrate that the sensitivity of the liquid film's gas-liquid…
We consider a prototypical dynamical lattice model, namely, the discrete nonlinear Schroedinger equation on nonsquare lattice geometries. We present a systematic classification of the solutions that arise in principal six-lattice-site and…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
The recent discovery of graphene has sparked significant interest, which has so far been focused on the peculiar electronic structure of this material, in which charge carriers mimic massless relativistic particle. However, the structure of…
We investigate the stability properties of breather soliton trains in a three-dimensional Bose-Einstein Condensate with Feshbach Resonance Management of the scattering length. This is done so as to generate both attractive and repulsive…