Related papers: Magic structures of helical multi-shell zirconium …
The thermodynamical stability of DNA minicircles is investigated by means of path integral techniques. Hydrogen bonds between base pairs on complementary strands can be broken by thermal fluctuations and temporary fluctuational openings…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
Multi-component aggregates are being intensively researched in various fields because of their highly tunable properties and wide applications. Due to the complex configurational space of these systems, research would greatly benefit from a…
Hard-core/soft shell (HCSS) particles have been shown to self-assemble into a remarkably rich variety of structures under compression due to the simple interplay between the hard-core and soft-shoulder length scales in their interactions.…
Extra-terrestrial polymers of glycine with iron have been characterized by mass spectrometry to have a core mass of 1494Da with dominant rod-like variants at m/z 1567 and m/z 1639 [1]. Several principal macro-structural morphologies are…
We analyze the micromagnetics of short longitudinal modulations of a high-magnetization material in cylindrical nanowires made of a soft-magnetic material of lower magnetization such as permalloy, combining magnetic microscopy, analytical…
Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…
The aim of this study is to develop a semi-analytical method to investigate fluid-structure coupling of concentric double shells with different lengths and elastic behaviours. Co-axial shells constitute a cylindrical circular container and…
Embedded vortices in turbulent wall-bounded flow over a flat plate, generated by a passive rectangular vane-type vortex generator with variable angle $\beta$ to the incoming flow in a low-Reynolds number flow ($Re=2600$ based on the inlet…
We exhibit a wide variety of the nuclear shape phases over the nuclear chart along with a shell model scheme. Various nuclear shapes are demonstrated within the framework of proton-neutron spin-orbital interactions; ferro-deformed,…
Skyrmions are nanometric spin whirls that can be stabilized in magnets lacking inversion symmetry. The properties of isolated skyrmions embedded in a ferromagnetic background have been intensively studied. We show that single skyrmions and…
We investigate the equilibrium geometry and electronic structure of Mo$_{12}$S$_{9}$I$_{9}$ nanowires using ab initio Density Functional calculations. The skeleton of these unusually stable nanowires consists of rigid, functionalized Mo…
The increasing deformation in atomic nuclei leads to the change of the classical magic numbers (2,8,20,28,50,82..) which dictate the arrangement of nucleons in complete shells. The magic numbers of the three-dimensional harmonic oscillator…
The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…
We have utilised a high spatial resolution imaging method, Differential Phase Contrast (DPC) performed in a scanning transmission electron microscope (STEM), for precise measurement of the magnetic induction distribution in skyrmion states…
We have simulated the tensile testing of cylindrical multi-shell Cu nanowire. Elongated cylindrical multi-shell Cu nanowire was transformed into a pentagonal structure. Pentagonal nanowires are composed of a central atomic strand and…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
We report the results from a computational study of the self-assembly of amphiphilic di-tethered nanospheres using molecular simulation. As a function of the interaction strength and directionality of the tether-tether interactions, we…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…
Zirconia is well-known for plenty of important morphologys with Zr coordination varying from sixfold in the octagonal phase to eightfold in the cubic or tetragonal phase. The development of empirical potentials to describe these zirconia…