Related papers: Stability mechanism of cuboctahedral clusters in U…
In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…
Uranium is considered as a very important nuclear energy material because of the huge amount of energy released. As the main products of spontaneous decay of uranium, helium is difficult to react with uranium for its chemical inertness.…
We study experimentally what is arguably the simplest yet non-trivial colloidal system: two-dimensional clusters of 6 spherical particles bound by depletion interactions. These clusters have multiple, degenerate ground states whose…
A neutron scattering study of nonsuperconducting La$_{2-x}$Sr$_x$CaCu$_2$O$_6$ (x=0 and 0.2), a bilayer copper oxide without CuO chains, has revealed an unexpected tetragonal-to-orthorhombic transition with a doping dependent transition…
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…
Depletion interactions arise from entropic forces, and their ability to induce aggregation and even ordering of colloidal particles through self-assembly is well established, especially for spherical colloids. We vary the size and…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…
We examine in detail the causes of the structural transitions that occur for those small Lennard-Jones clusters that have a non-icosahedral global minima. Based on the principles learned from these examples we develop a method to construct…
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground…
The influence of quadrupolar interactions on the structure of small clusters is investigated by adding a point quadrupole of variable strength to the Lennard-Jones potential. Competition arises between sheet-like arrangements of the…
A comprehensive study on the relative structural stability of various nanostructures of carbon clusters (including fullerenes, cages, onions, icosahedral clusters, bucky-diamond clusters, spherically bulk terminated clusters, and clusters…
The lifting of degenerate electronic states, in which multiple electronic states share the same energy, is a fundamental issue in the physics of crystalline solids. In real materials, this problem has been extensively studied in transition…
An experimental and theoretical study on the structure and energetics of stellated gold clusters at several sizes is presented. Systematic molecular dynamics simulations on Kepler-Poisont classified clusters are performed based on…
We study the stability of the circular orbits of the electromagnetic two-body problem of classical electrodynamics. We introduce the concept of resonant dissipation, i.e. a motion that radiates the center-of-mass energy while the…
With numerical simulations of the mW model of water, we investigate the energetic stability of crystalline clusters for both Ice I (cubic and hexagonal ice) and for the metastable Ice 0 phase as a function of the cluster size. Under a large…
Bifurcations in kinetic pathways decide the evolution of a system. An example is crystallization, in which the thermodynamically stable polymorph may not form due to kinetic hindrance. Here, we use confined self-assembly to investigate the…
We have compared the ground-state energy of several observed or proposed " 2 \sqrt{2} x 2 \sqrt{2} oxygen (O) ordered superstructures " (from now on HS), with those of "chain superstructures" (CS) (in which the O atoms of the basal plane…
In finite-dimensional dynamical systems, stochastic stability provides the selection of physical relevant measures from the myriad invariant measures of conservative systems. That this might also apply to infinite-dimensional systems is the…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…