Structural transitions of NaAlH4 under high pressure by first-principles calculations

First-principles calculations have been performed on NaAlH₄ using the generalized gradient approximation pseudopotential method. The predicted β-NaAlH₄ (α-LiAlH₄-type) structure is energetically more favorable than α-NaAlH₄ for pressures over 15.9 GPa, which is apparently correlated with the experimental transition pressure 14 GPa. This transition is identified as first-order in nature with volume contractions of 1.8%. There is no pressure-induced softening behavior from our calculated phonon dispersion curves near the phase transition pressure. Based on the Mulliken population analysis, the β-NaAlH₄ structure is expected to be the most promising candidate for hydrogen storage.     

Controlling aspect ratios of suspended nanorods fabricated by multi-photon polymerization

Nanorods are building blocks of three-dimensional photonic crystals and other nanostructures fabricated by multi-photon polymerization with femtosecond laser pulses. The aspect ratios of their cross sections are critical to the in-plane and the interlayer rod distances, which greatly affect the performance. Here we demonstrate the control of aspect ratios from ∼3 to 0.85. At a high scanning speed, aspect ratios can be smaller than unity with a lateral size of ∼150 nm. The results indicate that cylindrical nanorods can be polymerized by the commonly used transverse scanning method to improve the qualities of three-dimensional nanostructures.     

Thermal focusing effect in solid-state microchip lasers connected directly with vertical-cavity surface-emitting laser diodes

In this paper, we model and analyze thermal focusing effect in the microchip lasers pumped by vertical-cavity surface-emitting lasers (VCSELs) for a special pump scheme, in which the microchip is axially connected with the VCSEL pump source without a gap between them to form a sort of ultra-compact monolithic micro-lasers. Thus, the thermal effects are related to twofold heating processes in the microchip. One is the common pump beam heating. The other is the heat flux diffusion from VCSEL to microchip through the contact interface between both, the latter leads to different thermo-optic characteristics from that generated only by the pump beam heating in the microchip. The temperature-, the stress- and the expansion-related phase variations and thus the thermal focusing properties of the microchip regarding the twofold heating processes are calculated and discussed for various pump power densities and temperatures of the VCSEL using analytical models. The results show that both heating processes in such a pump configuration can produce comparable thermal effects to each other. The influence of the heat transfer from the VCSEL to the microchip laser performance is discussed as well.     

Magnetic exchange behavior of a long-range Cu system through the diamagnetic Cu2 unit bridge: A DFT study

The mechanism of magnetic exchange interaction in an interesting Cu^II coordination polymer with the Cu^I₂X₂ (X = I or Br) moiety bridge is investigated by the calculations based on density functional theory combined with the broken-symmetry approach (DFT-BS). Surprisingly, different from the experiment results, the calculations reveal that the complex between the magnetic Cu^II centers has a fairly weak antiferromagnetic interaction for the long distance (∼10 Å). The analyses show of the molecular orbitals and the spin density distribution favor the very weak antiferromagnetic coupling interactions of the systems.     

Interpenetration in [Cd(isonicotinate)2(1,2-bis(4-pyridyl)-ethane)0.5(H2O)]n,a novel octahedral polymer containing an unusual two-dimensional bilayer motif generated by self-assembly of rectangle building blocks

A hydrothermally synthesized mixed-ligand molecular solid composed of pillared bilayers has been formulated; it presents a new remarkable three-dimensional architecture sustained by the catenation of two-fold decked layers, and exhibits intense photoluminescence upon photoexcitation at 314 nm.     

Stereoselective construction of cis-2,6-disubstituted tetrahydropyrans via the reductive etherification of delta-trialkylsilyloxy substituted ketones: total synthesis of (-)-centrolobine

[reaction: see text] The stereoselective intramolecular reductive etherification of delta-trialkylsilyloxy substituted ketones with catalytic bismuth tribromide and triethylsilane provides a convenient method for the construction of cis-2,6-disubstituted tetrahydropyrans. This method was highlighted in the key step of an expeditious total synthesis of the antibiotic, (-)-centrolobine.     

Angle-resolved photoemission spectroscopy study of Fe(1 1 0) single crystal: Many-body interactions between quasi-particles at the Fermi level

A high-resolution angle-resolved photoemission spectroscopy (ARPES) study of Fe(1 1 0) single crystal was conducted to elucidate many-body interactions between quasi-particles at the Fermi level at low-temperature. Two kink structures were observed in the energy-band dispersion at the binding energies of ∼40 meV and ∼270 meV for the bulk-derived band on the majority-spin Fermi surface around the Γ point. Based on analyses of the experimentally obtained real parts of the self-energy, these kink structures are derived from electron-phonon and electron-magnon interactions.     

Synthesis of 2‐Dihydrooxadiazolinyl Chromones

Reactions of the substituted 2‐formyl chromones with aroylhydrazines gave corresponding 2‐(aroylhydrazonomethylidyne) chromones. Then 2‐(3′‐acetyl‐5′‐aryl‐2′,3′‐dihydro‐1′,3′,4′‐oxadiazol‐2′‐yl) chromones were prepared by these 2‐(aroylhydrazonomethylidyne) chromones under refluxing with Ac₂O. All target compounds were characterized through elemental analysis and IR, ¹H NMR, MS.