Related papers: Assessing the stability fields of molecular and po…
We are interested in stable periodic orbits for spacecrafts in the gravitational field of minor celestial bodies. The stable periodic orbits around minor celestial bodies are useful not only for the mission design of the deep space…
Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…
We present structures comprised of identical convex polyhedra which are interlocked geometrically. These sets cannot be disassembled by removing individual polyhedra by translations and/or rotations. The shapes that permit interlocking…
The supercritical state is currently viewed as uniform and homogeneous on the pressure-temperature phase diagram in terms of physical properties. Here, we study structural properties of the supercritical carbon dioxide, and discover the…
We demonstrate levitation and three-dimensionally stable trapping of a wide variety of particles in a vacuum chamber through the use of the thermophoretic force in the presence of a strong temperature gradient. Typical sizes of the trapped…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
Semiflexible polymers in poor solvents exhibit a rich variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions and chain stiffness. Computer…
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…
The infrared spectrum of the weakly-bound CO2-Ne complex is studied in the region of the carbon dioxide nu3 fundamental vibration (~2350 cm-1), using a tunable OPO laser source to probe a pulsed supersonic slit jet expansion. For the…
We introduce a new map between configuration spaces of points in a background manifold - the replication map - and prove that it is a homology isomorphism in a range with certain coefficients. This is particularly of interest when the…
Skeletal polyhedra and polygonal complexes are finite or infinite periodic structures in 3-space with interesting geometric, combinatorial, and algebraic properties. These structures can be viewed as finite or infinite periodic graphs…
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
This paper addresses formation control of reduced attitudes in which a continuous control protocol is proposed for achieving and stabilizing all regular polyhedra (also known as Platonic solids) under a unified framework. The protocol…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
The structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations…
It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…
Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition…
We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic…