Extended topological defects as sources and outlets of dislocations in spherical hexagonal crystals

Extended topological defects (ETDs) arising in spherical hexagonal crystals due to their curvature are considered. These prevalent defects carry a unit total topological charge and are surrounded by scalene pentagonal boundaries. Topological peculiarities of reactions between ETDs and dislocations are considered. Similarly to boundaries of the usual planar crystalline order the ETDs emit and absorb the dislocations without preservation of their dislocational charge. Dislocations located inside the ETD area lose it and the enforced ETD decay can proceed in different ways without conservation of the total Burgers vector of the dislocations emitted.     

A measure on the space of RNA folding pathways: towards a new scheme of statistical inference

In this work we define constructively a measure η on the space of sequential folding (SF) pathways for RNA with the aim of making probabilistic inferences on kinetically-controlled folding. This measure will be shown to be adequate for those RNA species known to search for their structure concurrently with their progressive assembling by sequential nucleotide incorporation. We shall validate our approach by showing that the measure is actually concentrated on the SF pathway that has been experimentally confirmed by pulse-chase kinetic probes. The space of SF pathways will be represented as a product of suitably coarse-grained conformation spaces, one for each length of the growing chain. In this context, the measure is induced by a Markovian stochastic process whose specific realizations are precisely the SF pathways. The coarse-graining is necessary to represent only the essential dynamics of SF: We identify rapidly-interconverting structures by regarding the folding dynamics concurrent with chain growth modulo kinetic barriers of order N ( ). Thus, a pathway corresponds to a sequence of clusters of rapidly-equilibrated structures. Within this representation, we show in specific examples that the measure is concentrated solely on the biologically-significant folding pathway whose destination or final structure is functionally-competent, different appreciably from the global free energy minimum.     

由球形原子构成的多种周期性介电结构的光子能带计算

采用矢量平面波方法计算了由球形空气原子构成的体心立方结构和六角密堆结构的光子能带，两种结构下都看到了贯通整个布里渊区的禁带。本文预言周期性介电结构的最大折射率调制度和最大禁带宽度对应于同样的原子体积分数，而且这个最佳的原子体积分数是结构无关的。文中还计算了由各向异性介电小球构成的面心立方结构的光子能带并看到了禁带，这与各向同性介电小球构成的面心立方结构很不相同。     

Description of the geometry of crystals with a hexagonal close-packed structure based on pair interaction potentials

The pair force interaction potential that allows one to describe a deviation from spherical symmetry, which is typical for hexagonal close-packed structures, is constructed using the ??spherically symmetric?? Mie potential that depends only on the interatomic distance. The parameters of the considered potential, which ensure the stability of hexagonal close-packed lattices, are obtained for a wide range of metals, namely, beryllium, gadolinium, hafnium, holmium, dysprosium, yttrium, cobalt, lutetium, magnesium, osmium, rhenium, ruthenium, scandium, thallium, terbium, technetium, titanium, thulium, cerium, zirconium, and erbium. It is shown that for this pair interaction potential the hexagonal close-packed structure is energetically more favorable than the face-centered cubic structure. The proposed potential can be used to perform computational experiments and analytical investigations.     

Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon cones

The Monte Carlo method in its grand ensemble variant (GCMC) is used in order to study the hydrogen adsorption (77 K) characteristics of novel carbon structures, namely Carbon Cones (CCs). CCs are conical shaped curved graphitic sheets, with five different apex angles. CC structures with correct bonding topology were developed via atomistic-molecular simulations, while GCMC simulations of hydrogen adsorption were carried out on the five different apex angle structures. Emphasis has been given on the adsorption properties inside the cones and it was found that cone tips are characterized by enhanced adsorbability. The results were also compared with similar calculations on carbon nanotubes.     

Detecting columnar deformations in a supermesogenic octapode by proton NMR relaxometry

We used proton ( ¹H nuclear magnetic relaxation (NMR) dispersions to study the molecular dynamics in the isotropic phase and mesophases (nematic and columnar hexagonal) of a supermesogenic octapode formed by laterally connecting calamitic mesogens to an inorganic silsesquioxane cube through flexible spacers. The dispersions of the spin-lattice relaxation time (T₁) are interpreted through relaxation mechanisms used for the study of molecular dynamics in low-molar-mass liquid crystals but adapted to the case of liquid crystalline supermolecules. At high frequencies (above 10MHz) the behaviour of the T₁ with the Larmor frequency is similar for all phases and is ascribed to local reorientations and/or rotations. At intermediate and low frequencies (below 10MHz) our results show notable differences in the T₁ behaviour with respect to the mesophases. The nematic (N) and isotropic (Iso) phases’ low-frequency results are similar and are interpreted for both phases in terms of order director fluctuations (ODF), revealing that even in the isotropic phase local nematic order is detected by proton NMR relaxometry. Local nematic order in the Iso phase is interpreted in terms of the presence of nematic cybotactic clusters induced by the interdigitation of mesogens that is promoted by the silsesquioxane octapode molecular structure. In the columnar hexagonal (Col _h phase, the T₁ dispersions show that elastic columnar deformations (ECD) dominate the nuclear magnetic relaxation below 10MHz. This result shows that the columnar packing of the octapode clearly restricts the collective fluctuations of the mesogenic units inspite of their local nematic order.     

Properties of RhP predicted by first-principles

Using density functional theory combined with a global crystal structure search with the particle swarm optimization method, we propose three stable three-dimensional (3D) metallic RhP structures, namely, the Cmcm (RhP-I), P6/mmm (RhP-II), and P6₃mc (RhP-III) phases. All these structures are found to be dynamically stable through vibrational normal mode calculations, indicating that they could be successfully synthesized in experiments. We show that the RhP-I phase has a relatively high thermodynamic stability and high mechanical strength in comparison with the others. The RhP-II and RhP-III phases have porous structures which could accommodate small atoms or molecules. However their thermodynamics are poor, especially the RhP-III phase. The RhP-II structure is stable at 500 K, but the RhP-III fails to survive even at the freezing point of water. Importantly, all these materials have one dimensional conducting channels corresponding to ultrahigh Fermi velocities. Moreover, the porous hexagonal RhP-II and III structures exhibit excellent ability to trap lithium, hydrogen, oxygen, and boron atoms. The RhP-II structure could be especially useful for directly dissociating the hydrogen molecule into two atoms without an energy barrier. In the present study, we identify three new metallic structures to the family of RhP structures, and anticipate their potential for technological applications.     

Various photonic crystal structures fabricated by using a top-cut hexagonal prism

We demonstrate a holographic approach for the fabrication of large-area photonic crystal (PhC) microstructures by applying a single top-cut hexagonal prism (TCHP). The interference patterns of the beams from the TCHP are calculated. Various two-dimensional PhC structures are fabricated in photo-resist films. They include symmetrical hexagonal structures, the honey-comb structure and the hexagonal structure with skewed elliptical rods. The first structures come from six-beam and symmetrical three-beam interfering. The second structure appears when the beam is incident on the TCHP obliquely. The third structure is obtained when adjacent three beams or four beams are interfered. The period can be decreased to 285 nm. SPM observations of the PhCs provide the basis for measurement of their structural parameters. A good agreement is obtained for the measured structural parameters and calculated results for the PhCs. The photonic band gaps of the hexagonal symmetrical and honeycomb structures are derived by using the plane wave method. These results reveal that, by varying the number of split beams and the incident angle, using the single TCHP PhCs, different band gaps can be achieved.     

Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N

We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.     

On zero-field anisotropic static Kubo-Toyabe relaxation functions

For muons which have thermalized in the allowed stopping sites of a given crystal, zero-field static Kubo-Toyabe spin dynamics is expressed in terms of the crystal frame spherical harmonic coefficients of the local classical random magnetic field distributions associated with each stopping site. The resulting muon spin polarization involves nine observable relaxation functions which are the counter frame spherical tensor expansion coefficients of the second-rank dynamic motion tensor. These relaxation functions can be measured simultaneously using the skewed field technique for the same experimental conditions, that is, with a single apparatus and with a single crystal-counter frame orientation. The local field distributions of, in general, arbitrary symmetry are classical approximations to the magnetic field interactions between the spin of the muon and the spins of the nuclei associated with each site at which the muon has stopped. They are characterized by equating their moments with the quantal moments generated by the quantal magnetic fields. The observable consequences of the anisotropic second-order moments associated with the planar sites of hexagonal crystals are used as an illustration.     

Mechanisms of the wurtzite to rocksalt transformation in CdSe nanocrystals

We study the pressure-driven phase transition from the four-coordinate wurtzite to the six-coordinate rocksalt structure in CdSe nanocrystals with molecular dynamics computer simulations. With an ideal gas as the pressure medium, we apply hydrostatic pressure to spherical and faceted nanocrystals ranging in diameter from 25 to 62 A. In spherical crystals, the main mechanism of the transformation involves the sliding of (100) planes, but depending on the specific surface structure we also observe a second mechanism proceeding through the flattening of (100) planes. In faceted crystals, the transition proceeds via a five-coordinated hexagonal structure, which is stabilized at intermediate pressures due to dominant surface energetics.     

Surface spherical crown arrays structure increases GaN-based LED efficiency

To increase the light extraction efficiency of GaN-based light-emitting diode (LED) with nano-spherical hexagonal arrays, the finite-difference time-domain method was used to optimize the structure parameters such as radius and height of GaN, $\text{ SiO}_{2}$ and ZnO spherical crown. The light extraction efficiency (LEE) of the GaN spherical crown hexagonal arrays with a radius of 473 nm and a height of 250 nm over the LED surface exhibited 5.7 times the enhancement compared with that of the planar LED, and better than the LEE of the same type of structures with other parameters.     

The stability and the nonlinear elasticity of 2D hexagonal structures of Si and Ge from first-principles calculations

By using the first-principles calculations based on the density-functional theory (DFT), we study the stability and the nonlinear elasticity of two-dimensional (2D) hexagonal structures of Si and Ge. The reproduced structure optimization and phonon-dispersion curves demonstrate that Si and Ge can form stable 2D hexagonal lattices with low-buckled structures, and provide a good agreement with the previous DFT calculations. The second- and third-order elastic constants are calculated by using the method of homogeneous deformation. The present results of the linear elastic moduli agree well with the previous results. In comparison with the linear approach, the nonlinear effects really matter while strain is larger than approximately 3.5%. The force-displacement behaviors and the breaking strength of 2D hexagonal Si and Ge are discussed using the nonlinear stress-strain relationship. By using the available results of graphene, we reasonably demonstrate that the radius of the atom increases and breaking strength of this element decreases for 2D hexagonal structures of group IV-elements.     

Morphology and photoluminescence study of electrodeposited ZnO films

ZnO films on ITO substrates and Au coated ITO substrates were fabricated by using electrodeposition technique. We carried out the experiments by adjusting the concentration of solution, potential, substrate, and temperature. The effect of temperature on the growth of the film has been examined. SEM images have shown that there are several kinds of grown competitions for the deposition of ZnO films, but three kinds of them are dominant. One is the discrete hexagonal column structure, the other is the pentagonal structure, and the third one is of well-oriented hexagonal columns with well-aligned structure. The explanation on the grown competition is discussed. ZnO hexagonal column structures with well-aligned and well-perpendicular to the surface were successfully obtained on Au/ITO substrate in aqueous solvent of electrolyte. Clearly the main columns in the film were obtained by increasing the temperature. Its photoluminescence (PL) study at low temperature exhibited the optical properties as wurtzite ZnO and indicated the existence of macrocrystalline ZnO. A better quality of ZnO columnar structures after annealing was demonstrated from PL analysis and discussion on the existence of 370 nm, 384 nm and 639 nm in the emission bands before and after annealing.     

Self‐organized colloidal crystals for photonics and laser applications

We present an overview of recent developments in the fabrication and uses of colloidal crystals (CCs) for photonics and laser applications. Microparticles with a diameter in the range from 10 nm to 10 μm often have an intrinsic capability to spontaneously organize themselves from a colloidal suspension into 3D lattice structures. Such highly ordered 3D architectures of microparticles are called colloidal crystals (CCs). The CC structures have received tremendous attention as one of the facile and high‐throughput fabrication techniques of photonic crystals (PCs). We introduce here interesting precedents not only of diverse techniques of high‐quality CC structures, but also of their versatile applications in optical sensors responding to various external stimuli. This review also highlights a new potential use of the CCs as low‐threshold laser devices. We believe that a wide variety of CC architectures will play leading roles in the next generation of optoelectronic devices.     

Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

Local density functional is investigated by using the full-potential linearized augmented plane wave （FP-LAPW） method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material （in wurtzite[h]-derived phase）.     

Dust Self‐Organized Structures II. Solutions of Master Equations for Small Diffusion

Master equations for spherical dust structures are solved numerically using the asymptotic solutions at the center of the structures for the case of absence of external ionization and small diffusions. The structures are determined by a single parameter, the external plasma flux at the surface of the structure. The equilibrium states that are possible in a limited range of this parameter are investigated numerically. It is demonstrated that in the range of existence of equilibria the structures are changing their shapes and type of distributions inside the structures. For large external fluxes the ion and dust distributions can have peaks inside the structures while for low external fluxes the dust distribution has a single maximum at the structure center. The lower is the external flux supporting the structure the larger is its size. An increase of the external flux decreases the accumulation of dust and ions at the center. The total number of dust confined by the structure is larger for larger size structures. Estimates of dust crystallization inside structures are given. The role of diffusion is calculated by perturbations and is shown to be small in all structure regions except the structure edges. In the perturbation theory we use the exact expressions of the diffusion coefficients calculated previously numerically. The regions with dust density peaks inside the structures have been calculated with two order of magnitude larger precision that allows to resolve the structure parameter dependencies inside the peaks. It is shown that although in peaks the gradients of all parameters are increased the diffusion flux is still small and that the continuity and hydrodynamic approach are applicable within an accuracy about several %‐s (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Spontaneous formation of complex micelles from a homogeneous solution

We present an extensive computer simulation study of structure formation in amphiphilic block copolymer solutions after a quench from a homogeneous state. By using a mesoscopic field-based simulation method, we are able to access time scales in the range of a second. A "phase diagram" of final structures is mapped out as a function of the concentration and solvent philicity of the copolymers. A rich spectrum of structures is observed, ranging from spherical and rodlike micelles and vesicles to toroidal and net-cage micelles. The dynamical pathways leading to these structures are analyzed in detail, and possible ways to control the structures are discussed briefly.     

Cr二维单层薄片中Jahn-Teller效应的第一性原理研究

采用基于密度泛函理论的第一性原理计算,本文对Cr单层薄片的一系列二维结构（长方、正方、六角、斜方和中心长方晶格）进行了结构稳定性和电子性质研究.结果表明,在Cr的二维体系中,对称性较低的斜方晶格和中心长方晶格是稳定的,对称性较高的正方和六角晶格是不稳定的,而长方晶格的形成能很小.Cr二维原子薄片的两种稳定结构都是六角结构畸变的结果,六角晶格的键角减小时会形变成斜方晶格,键角增大时会形变成中心长方晶格,这是由于Jahn-Teller效应使简并能级自发破缺,继而结构产生降低对称性的形变,最终使得体系变得稳定.