Revisiting acido-basicity of the MgO surface by periodic density functional theory calculations: role of surface topology and ion coordination on water dissociation

Low-coordinated (LC) ions at the MgO surface (noted Mg2+LC and O2-LC with L = 1-5), located on monatomic and diatomic steps, corners, step divacancies, and kinks, have been modeled thanks to periodic density functional theory (DFT) calculations (VASP). Ions of lowest coordination induce the strongest surface geometry relaxation and the highest surface energies. The hydration energies of these sites and thermodynamic stabilities of the resulting surfaces were studied. The factors controlling the interaction strength between water and the surface are the possibility for the hydroxyl group to adopt a bridging geometry between two Mg2+ cations in concave areas of the surface, such as the bottom of the monatomic step, and at second order the surface atomic coordination, and especially the presence of three-coordinated ions. The Lewis basicity and acidity of O2-LC and Mg2+LC, respectively, increase as their coordination number decreases, which implies the same trend for the Br?nsted basicity of the Mg2+-O2- pair toward water. However, this trend can be changed if pairs leading to the formation of bridging OH groups are involved, typically on monatomic steps or in step divacancies where O2C-H and O3C-H are obtained, respectively, instead of the expected O1C-H. Thanks to thermodynamic calculations, the state of the surface as a function of temperature can be determined at a given pressure, unraveling the roles of surface topology and ions coordination.     

Effect of the photon's Brownian Doppler shift on the weak-localization coherent-backscattering cone

We report the first observation of the dependence of the coherent-backscattering (CBS) enhanced cone with the frequency of the backscattered photon. The experiment is performed on a diffusing liquid suspension and the Doppler broadening of light is induced by the Brownian motion of the scatterers. Heterodyne detection on a CCD camera is used to measure the complex field (i.e., the hologram) of the light that is backscattered at a given frequency. The analysis of the holograms yield the frequency and the propagation direction of the backscattered photons. We observe that the angular CBS cone becomes more narrow in the tail of the Brownian spectrum. The experimental results are in good agreement with a simple theoretical model.     

Raman active phonons of identified semiconducting single-walled carbon nanotubes

The resonant Raman spectra of (n, m) semiconducting single-walled carbon nanotubes, unambiguously identified from their electron diffraction patterns, have been measured. The diameter dependence of the frequency of the tangential modes with A symmetry has been obtained in the diameter range from 1.4 to 2.5 nm. The comparison between the excitation energies and the calculated transition energies allowed us to determine precisely the values of the Es33 and Es44 transition energies. Finally, in the debate concerning the dominant process at the origin of the first-order Raman scattering in single-walled carbon nanotubes (single resonance process or double resonance process), our results are well understood in the framework of a single resonance process.     

A multi-level search strategy for the 0-1 Multidimensional Knapsack Problem

We propose an exact method based on a multi-level search strategy for solving the 0-1 Multidimensional Knapsack Problem. Our search strategy is primarily based on the reduced costs of the non-basic variables of the LP-relaxation solution. Considering that the variables are sorted in decreasing order of their absolute reduced cost value, the top level branches of the search tree are enumerated following Resolution Search strategy, the middle level branches are enumerated following Branch & Bound strategy and the lower level branches are enumerated according to a simple Depth First Search enumeration strategy. Experimentally, this cooperative scheme is able to solve optimally large-scale strongly correlated 0-1 Multidimensional Knapsack Problem instances. The optimal values of all the 10 constraint, 500 variable instances and some of the 30 constraint, 250 variable instances of the OR-Library were found. These values were previously unknown.     

Stability and fairness in models with a multiple membership

This article studies a model of coalition formation for the joint production (and finance) of public projects, in which agents may belong to multiple coalitions. We show that, if projects are divisible, there always exists a stable (secession-proof) structure, i.e., a structure in which no coalition would reject a proposed arrangement. When projects are indivisible, stable allocations may fail to exist and, for those cases, we resort to the least core in order to estimate the degree of instability. We also examine the compatibility of stability and fairness in metric environments with indivisible projects, where we also explore the performance of well-known solutions, such as the Shapley value and the nucleolus.     

Spin waves transport across a ferrimagnetically ordered nanojunction of cobalt-gadolinium alloy between cobalt leads

A model calculation is presented for the spin wave scattering and coherent transport at the ferrimagnetically ordered cobalt-gadolinium alloy nanojunction between cobalt leads. The structural model for the amorphous alloy nanojunction [Co_1/2Gd_1/2]₃ is considered as an ordered alloy hcp structure of three (0001) atomic planes between the leads. To analyze the spin dynamics and spin wave scattering at the nanojunction boundary, the phase field matching method (PFMT) is implemented over the ground state of the system, in the Heisenberg Hamiltonian representation. The coherent reflection and transmission probabilities of spin waves from the cobalt leads incident onto the nanojunction boundary are calculated, and numerical results are presented for the coherent SW transport across the nanojunction over the entire range of their frequencies. The results are especially valid in the interval between nanometric SW wavelengths greater than the nanojunction width and macroscopic wavelengths. They demonstrate in particular, the possibility of the resonance assisted maxima for the SW transmission spectra owing to the interactions between the incident spin waves and the localized spin resonances on the nanojunction. This effect is general and may be observed at different characteristic frequencies and corresponding incident angles.     

Demonstration of an optical self-clocked time-division switch

A novel architecture for an optical time-division switch is investigated and demonstrated at a bit rate of 625 Mbit/s. The self-clocked configuration eliminates some of the limitations found in previous optical implementations of time-division switches: the switch operation is asynchronous, no read gate is required, and an optimal number of delay lines is used. Furthermore, this paper reports the first experimental demonstration of optical space-sorting demultiplexing.     

Coupling of orientational and translational modes in solid C60 and C70

The orientational phase transitions in solid C₆₀ and C₇₀ are accompanied by quite different anomalies in the crystalline strains. In solid C₆₀ the phase transition Fm3m→Pa3 is primarily an orientational effect (antiferro-rotational), which is driven by the condensation of orientational modes belonging to X₅ ⁺ irreducible representation (irreps) of Fm3m. These modes are the primary order parameters (oops) and their number is equal to the number of irreps of T_2g and T_1g symmetry within the manifolds under consideration. Taking into account irreps up to the manifold 1=12, we have studied the rotation-rotation-translation (RRT) coupling between the oops and the lattice displacements. We have investigated the resulting lattice contraction and the change of the elastic constant c₁₁ at the phase transition. In solid C₇₀ (fcc-phase) we investigate the bilinear coupling of orientational fluctuations of T_2g symmetry to transverse acoustic lattice displacements. This coupling is the driving mechanism for the ferroelastic phase transition Fm3m → R3m. Finally we investigate the transition from the rhombohedral phase to a low temperature monoclinic phase. This transition in antiferro-rotational.