The dependence of the conduction band edge of the alkali earth metal bismuthates on their composition

We present a comparative analysis of the conduction band edge of the alkali earth metal bismuthates containing Mg, Ca, Sr, and Ba. The conduction band edges were computed using the method suggested by Butler and Ginley. The calculations reveal that they depend on the bismuthate’s composition and vary over a wide range. We demonstrate that the energy of the conduction band increases in the series Ca?→?Sr?→?Ba. It also increases with an increase of the alkali earth metal content. The performed calculations help to determine the potential alkali earth metal bismuthate photocatalysts. The most promising compositions found in this study include strontium and barium bismuthates in which the number of the alkali earth metal atoms in the cationic sublattice exceeds the number of the bismuth atoms.     

AgGaS2- and Al-doped GaSe Crystals for IR Applications

We report a systematic study of AgGaS₂- and Al-doped GaSe crystals in comparison with pure GaSe and S-doped GaSe crystals. AgGaS₂-doped GaSe (GaSe:AgGaS₂) crystal was grown by Bridgman technique from the melt of GaSe:AgGaS₂ (10.6 wt.%). Its real composition was identified as GaSe:S (2 wt.%). Al-doped GaSe (GaSe:Al) crystals were grown from the melt of GaSe and 0.01, 0.05, 0.1, 0.5, 1, 2 mass % of aluminium. Al content in the grown crystals is too small to be measured. The hardness of GaSe:S (2 wt.%) crystal grown from the melt of GaSe:AgGaS₂ is 25% higher than that of GaSe:S (2 wt.%) crystal grown by a conventional S-doping technique and 1.5- to 1.9-times higher than that of pure GaSe. GaSe:Al crystals are characterized by 2.5- to 3-times higher hardness than that of pure GaSe and by extremely low conductivity of ≤ 10^− 7 Om^− 1 cm^− 1. A comparative experiment on SHG in AgGaS₂-, Al-, S-doped GaSe and pure GaSe is carried out under the pumps of 2.12-2.9 μm fs OPA and 9.2−10.8 μm ns CO₂ laser. It was found that GaSe:S crystals possess the best physical properties for mid-IR applications among these doped GaSe crystals. GaSe:Al crystals have relatively low conductivity which have strong potential for THz application.     

Examining metal nanoparticle surface chemistry using hollow-core, photonic-crystal, fiber-assisted SERS

In this Letter, we demonstrate the efficacy of hollow core photonic crystal fibers (HCPCFs) as a surface-enhanced Raman spectroscopy (SERS) platform for investigating the ligand exchange process on the surface of gold nanoparticles. Raman measurements carried out using this platform show the capability to monitor minute amounts of surface ligands on gold nanoparticles used as an SERS substrate. The SERS signal from an HCPCF exhibits a tenfold enhancement compared to that in a direct sampling scheme using a cuvette. Using exchange of cytotoxic cetyltrimethylammonium bromide with α-methoxy-ω-mercaptopoly(ethylene glycol) on the surface of gold nanorods as an exemplary system, we show the feasibility of using HCPCF SERS to monitor the change in surface chemistry of nanoparticles.     

电环形谐振腔表面几何参数对太赫兹超材料吸收体性能的影响

本文分析了电环形谐振腔的几何参数对超材料吸收体吸收率的影响。文中详细分析了电环形谐振腔参数、介电层（间隔物）厚度和电环形谐振腔厚度对超材料吸收体的影响,在此基础上,设置正交实验分析了几种参数的综合影响,最终获得超材料的理论吸收率。根据上述结果,制备了2个超材料吸收体的原理样机,经实验测得,原理样机的窄带吸收率高于98%。本文的研究成果为高性能吸收器的设计提供了指导。     

Determining the efficacy of a nanotechnology media product in enhancing children’s engagement with nanotechnology

Public engagement in nanotechnology media products can lead to a greater interest in understanding of nanotechnology. A study was undertaken to determine middle school student engagement in Nanooze, a magazine featuring nanotechnology research that has been developed for a young adult audience. Teachers at 116 Detroit middle schools distributed two issues of the magazine to their students, and surveys were collected from 870 students after reading the magazines. Results suggest that the majority of students liked reading the magazine and learned something about nanotechnology. Engagement in nanotechnology led to understanding of nanotechnology. The Nanooze magazine was an effective medium for engaging middle school students in learning about nanotechnology.     

First-order interaction energies and the basis set truncation effects

The basis set superposition error is investigated in terms of the first-order symmetry adapted perturbation theory (SAPT). The analysis of the first-order SAPT contribution to the interaction energy reveals the origin of the basis set truncation effects at both the one-electron and many-electron levels of approximation. This helps to formulate the necessary conditions which ensure that the calculated interaction energy is free of the basis set superposition contributions. At the level of the one-electron approximation used for both the interacting system and its subsystems a part of the basis set truncation errors can be eliminated by using what is called the dimer-centred basis set. In order to remove all contributions which arise from the symmetrization of the product of wave functions of the subsystems one needs to redefine their reference states. This means that for the interacting system represented by a single HF determinant, the subsystems must be considered at the level of full CI in the orbital space spanned by all occupied orbitals used to describe the dimer. Then, the interaction energy becomes completely free of the basis set superposition contributions. These general considerations are exemplified by calculations of the first-order SAPT interaction energy in helium and H₂ dimers at different levels of approximation for monomers. Also the convergence of the calculated energies to the complete basis set limit is investigated.     

Formation of PAHs and soot platelets: multiconfiguration theoretical study of the key step in the ring closure–radical breeding polyyne‐based mechanism

Polyynes of general formula H? (C?C? )_nH are known to play a significant role in combustion and pyrolysis, possibly being intermediates in the formation of polycyclic aromatic hydrocarbons (PAHs) and soot. They have also been detected in astrophysical investigations. The key step in the polyyne‐based radical breeding mechanism for PAH growth is a cyclization, put forward by Krestinin, which implies disruption of electron couples, plausibly expected to be energy demanding. We explore the electronic features and energy requirements of such a process by quantum mechanical multiconfiguration methods (CASSCF and CASPT2). The features of the wavefunction are analyzed, and the free energy barriers are estimated over a wide range of temperatures, for three molecular models. The initial radical adduct A, generated by H ^. , HC?C ^. (ethynyl), or HC?C? C ^. H₂ ( propargyl ) addition to butadiyne (BD, HC?C? C?CH), undergoes a cyclization with the generation of two new radical centers. However, in most of the cases, one of these new singly occupied sp² orbitals has some overlap with the unpaired electron lobe already existent in A: some sort of bonding builds up and consequently the triradical character cannot be large. Only one model suggests a possible role of the radical breeding mechanism during combustion. Copyright © 2009 John Wiley & Sons, Ltd.     

Same-sign W pair production as a probe of double-parton scattering at the LHC

We study the production of same-sign W boson pairs at the LHC in double parton interactions. Compared with simple factorised double parton distributions (dPDFs), we show that the recently developed dPDFs, GS09, lead to non-trivial kinematic correlations between the W bosons. A numerical study of the prospects for observing this process using same-sign dilepton signatures, including W ^± W ^± jj, diboson and heavy flavour backgrounds, at 14 TeV centre-of-mass energy is then performed. It is shown that a small excess of same-sign dilepton events from double parton scattering over a background dominated by single scattering W ^± Z(γ ^*) production could be observed at the LHC.