Interplay between structure and magnetism in Mo12S9I9 nanowires

We investigate the equilibrium geometry and electronic structure of Mo12S9I9 nanowires using ab initio density functional calculations. The skeleton of these unusually stable nanowires consists of rigid, functionalized Mo octahedra, connected by flexible, bistable sulfur bridges. This structural flexibility translates into a capability to stretch up to approximately 20% at almost no energy cost. The nanowires change from conductors to narrow-gap magnetic semiconductors in one of their structural isomers.     

Scalar Green’s function for penetrable or dielectric scatterers

In a series of former papers, we developed the so-called self-consistent Green’s function formalism (SGFF) for acoustic and light scattering on impenetrable or ideal metallic scatterers. With the paper at hand we will extend the application of this formalism to penetrable or dielectric scatterers. The concept of the Green’s function of the third kind is utilized which was introduced first by Tai. It must be slightly generalized to allow the treatment of nonspherical scatterers. The following considerations reveal the conceptual equivalence between the Green’s function of the third kind and Waterman’s T-matrix method. It is another goal of this paper to demonstrate that the conventional boundary and volume integral equations can be also derived within the developed Green’s function formalism.     

Abnormal blueshift of UV emission in single-crystalline ZnO nanowires

Single-crystalline ZnO nanowires (NWs) were synthesized by a facile vapor transport method. The good orientation and high crystal quality were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM) and high-resolution transmission electron microscope (HRTEM) measurements. Excitation-power-dependence photoluminescence spectra of ZnO NWs show that the UV emission displayed an evident blueshift with increasing excitation power and the corresponding energy shift might be as large as 10 meV. This anomalous phenomenon correlates to the band bending level caused by the surface built-in electric field due to the existence of substantial oxygen vacancies. By increasing the excitation power, the enhanced neutralization effect near the surface will reduce the built-in electric field and lead to a reduction of band bending which triggers the blueshift of the UV emission.     

Sequential location-allocation problems on chains and trees with probabilistic link demands

In this paper, we consider multiperiod minisum location problems on networks in which demands can occur continuously on links according to a uniform probability density function. In addition, demands may change dynamically over time periods and at most one facility can be located per time period. Two types of networks are considered in conjunction with three behavioral strategies. The first type of network discussed is a chain graph. A myopic strategy and long-range strategy for locatingp-facilities are considered, as is a discounted present worth strategy for locating two facilities. Although these problems are generally nonconvex, effective methods are developed to readily identify all local and global minima. This analysis forms the basis for similar problems on tree graphs. In particular, we construct algorithms for the 3-facility myopic problem and the 2-facility long-range and discounted cost problems on a tree graph. Extensions and suggestions for further research on problems involving more general networks are provided.     

A Necessary and Sufficient Proximity Condition for Smoothness Equivalence of Nonlinear Subdivision Schemes

In the recent literature on subdivision methods for approximation of manifold-valued data, a certain “proximity condition” comparing a nonlinear subdivision scheme to a linear subdivision scheme has proved to be a key analytic tool for analyzing regularity properties of the scheme. This proximity condition is now well known to be a sufficient condition for the nonlinear scheme to inherit the regularity of the corresponding linear scheme (this is called smoothness equivalence). Necessity, however, has remained an open problem. This paper introduces a smooth compatibility condition together with a new proximity condition (the differential proximity condition). The smooth compatibility condition makes precise the relation between nonlinear and linear subdivision schemes. It is shown that under the smooth compatibility condition, the differential proximity condition is both necessary and sufficient for smoothness equivalence. It is shown that the failure of the proximity condition corresponds to the presence of resonance terms in a certain discrete dynamical system derived from the nonlinear scheme. Such resonance terms are then shown to slow down the convergence rate relative to the convergence rate of the corresponding linear scheme. Finally, a super-convergence property of nonlinear subdivision schemes is used to conclude that the slowed decay causes a breakdown of smoothness. The proof of sufficiency relies on certain properties of the Taylor expansion of nonlinear subdivision schemes, which, in addition, explain why the differential proximity condition implies the proximity conditions that appear in previous work.     

The diameter of a random subgraph of the hypercube

In this paper we present an estimation for the diameter of random subgraph of a hypercube. In the article by A. V. Kostochka (Random Struct Algorithms 4 (1993) 215–229) the authors obtained lower and upper bound for the diameter. According to their work, the inequalities n + m_p ≤ D(G_n) ≤ n + m_p + 8 almost surely hold as n → ∞, where n is dimension of the hypercube and m_p depends only on sampling probabilities. It is not clear from their work, whether the values of the diameter are really distributed on these 9 values, or whether the inequality can be sharpened. In this paper we introduce several new ideas, using which we are able to obtain an exact result: D(G_n) = n + m_p (almost surely). © 2012 Wiley Periodicals, Inc. Random Struct. Alg., 2012     

The Farrell–Jones Conjecture for the solvable Baumslag–Solitar groups

In this paper, we prove the Farrell–Jones Conjecture for the solvable Baumslag–Solitar groups with coefficients in an additive category. We also extend our results to groups of the form, Z[1/p] semidirect product with any virtually cyclic group, where p is a prime number.     

Silver ion dynamics in the Ag5Te2Cl-polymorphs revealed by solid state NMR lineshape and two- and three-time correlation spectroscopies

The relation between structure and ion dynamics in the three polymorphs of Ag(5)Te(2)Cl has been investigated using (109)Ag, (125)Te, and (35)Cl NMR spectroscopies. Specifically, the influence of the structural phase transitions observed near 240 K (P2(1)/c<-->P2(1)/n) and near 332 K (P2(1)/n<-->I4/mcm) upon silver ion mobilities has been studied by temperature dependent (109)Ag NMR lineshapes and spin-lattice relaxation times. While the superionic high temperature phase alpha-Ag(5)Te(2)Cl is characterized by a molten cationic sublattice, fast ion dynamics in the medium-temperature phase beta-Ag(5)Te(2)Cl occurs in spatially restricted regions comprising all the crystallographically distinct silver sites. Temperature dependent magic-angle-spinning linewidths yield an activation energy of 0.38 eV, consistent with 0.44 eV measured from dc electric conductivities. For the low-temperature gamma-modification, results of two- and three-time (109)Ag correlation spectroscopies provide a detailed insight into the nature of the silver ionic hopping motion. Temperature dependent jump rates measured by two-time correlation functions yield an activation energy E(a)= 0.48 eV. (109)Ag NMR three-time correlation functions indicate that the non-exponential relaxation behavior of the silver ions can be attributed to a broad distribution of jump rates rather than correlated forward-backward jumps. Nevertheless, all the silver ions are mobile down to temperatures of about 185 K.     

Intertrimer and intratrimer metallophilic and excimeric bonding in the ground and phosphorescent States of trinuclear coinage metal pyrazolates: a computational study

The interactions present in cyclic trinuclear coinage metal pyrazolates were studied computationally. Cuprophilic interaction was found to bind the singlet ground state of the dimer of trimers [[Cu(Pz)](3)](2), overcoming electrostatic repulsion. The large variation in intertrimer separations found in the literature for coinage metal pyrazolates is consistent with the relatively weak metallophilic interaction. The emissive triplet excited-state geometry of [[M(Pz)](3)](2) is predicted by density functional calculations to show major geometric distortion caused by Jahn-Teller instability and excimeric M-M bonding. Large calculated Stokes' shifts, which are also observed for experimental models, are consistent with significant excited-state distortions for these materials. The major finding derived from the present study is that the intertrimer M...M contraction in the emissive T(1) state is much more than the intratrimer contraction in all [[M(Pz)](3)](2) models, giving rise to a lower T(1) --> S(0) phosphorescence energy in these models than in analogous monomer-of-trimer models. The observations made here point to a great potential for rationally tuning the emission properties of trinuclear coinage metal complexes through choice of the metal and ligands.