Many body effects in the electronic and optical properties of the (1 1 1) surface of diamond

The (1 1 1) face is the cleavage surface of diamond. Understanding its properties is very important for the growing technological interest on the chemistry of diamond surfaces. Within DFT the most stable reconstruction is the Pandey chain model, the atoms on the chain being neither buckled nor dimerised. However this geometry gives rise to a semi metallic band structure in contrast with experimental findings that show the presence of a gap ranging from 0.5 to 2 eV. Here we show that the same equilibrium geometry and thus the same metallic band structure is found relaxing the surface using screened exchange (sX) or Hartree-Fock (HF) functionals. We will discuss in detail how breaking the equivalence of the atoms on the chain affects the band structure and we will show that a buckling would yield a semiconducting surface, but is energetically unfavorable. A semiconducting character can be restored, within the equilibrium geometry, if quasiparticle corrections are carefully included within an iterative GW scheme. The result of the theoretical reflectance anisotropy spectra (RAS) at a DFT-RPA level are also presented and discussed. As expected, a strong anisotropy signal is found at low energies due to transitions between surface states inside the fundamental gap.     

N2O and O3 arctic column amounts from PARIS-IR observations: Retrievals, characterization and error analysis

Ground-based solar absorption infrared spectra were recorded in the Canadian Arctic during the early spring of 2004 using a moderate-resolution Fourier transform spectrometer, the Portable Atmospheric Research Interferometric Spectrometer for the Infrared (PARIS-IR). As part of the Canadian Arctic Atmospheric Chemistry Experiment (ACE) validation campaign, the PARIS-IR instrument recorded solar absorption spectra of the atmosphere from February to March 2004 as the Sun returned to the Arctic Stratospheric Ozone Observatory (AStrO) near Eureka, Nunavut, Canada (80.05°N, 86.42°W). In this paper, we briefly outline the PARIS-IR instrument configuration and data acquisition in the high Arctic. We discuss the retrieval methodology, characterization and error analysis associated with total and partial column retrievals. We compare the PARIS-IR measurements of N₂O and O₃ column amounts with those from the Fourier transform spectrometer (ACE-FTS) onboard the Canadian SCISAT-1 satellite and the ozonesonde data obtained at Eureka during the validation campaign.     

悬浮液进样-原子吸收光谱法测定核桃粉中的钙、铁和锌

采用悬浮液进样技术应用于原子吸收光谱法,测定了核桃粉中的钙、铁和锌的含量.将核桃粉悬浮于琼脂胶体中制成悬浮液,直接喷入空气-乙炔火焰,用标准加入法测定,将实验结果与灰化法结果进行了比较,经t检验,在显著性水平a=0.05时两种方法无显著性差异,相对标准偏差≤6.1%,结果吻合较好.该方法简便,快速,灵敏度高,准确性好.     

Infrared spectroscopic studies of transition metal complexes and polarizability effect

The literature data on substituent influence on the CS, CN, NC, NN, and NO stretching frequencies (ν) in the IR spectra and in specific cases on their respective stretching force constants (k) have been analyzed for 28 series of the transition metal complexes. The ν and k values were first established to depend not only on the inductive and resonance effects but on the polarizability of substituents as well. The contribution of the polarizability effect varies from 0 to 57% with the type of series.     

Block copolymer containing poly(3‐hexylthiophene) and poly(4‐vinylpyridine): Synthesis and its interaction with CdSe quantum dots for hybrid organic applications

Poly(3‐hexylthiophene)‐b‐poly(4‐vinylpyridine) diblock copolymer was synthesized by RAFT polymerization of 4‐vinyl pyridine using a trithiocarbonate‐terminated poly(3‐hexylthiophene) macro‐RAFT agent. The optoelectronic properties and the morphology of the block copolymer blends with CdSe quantum dots were investigated. UV‐vis and fluorescence experiments were performed to prove the charge transfer between CdSe and poly(3‐hexylthiophene)‐b‐poly(4‐vinylpyridine) diblock copolymer. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011     

凹面光栅整体组合狭缝五通道原子吸收式血液五元素分析仪的研制

自行研制了一种凹面光栅整体组合狭缝五通道原子吸收式血液五元素分析仪,用于人全血中5种元素Ca,Cu,Mg,Fe和Zn的测定.采用1支五元素空心阴极灯作为光源,以单反射方式聚焦在火焰中心,以凹面光栅为色散元件.设计了五元素锐线通过的整体组合狭缝.采用顺序注射变速恒流在线稀释的溶液注入方式.为消除干扰谱线对钙的原子吸收的影...     

Subgrid-scale contributions to Lagrangian time correlations in isotropic turbulence

The application of large-eddy simulation （LES） to particle-laden turbulence raises such a fundamental question as whether the LES with a subgrid scale （SGS） model can correctly predict Lagrangian time correlations （LTCs）. Most of the currently existing SGS models are constructed based on the energy budget equations. Therefore, they are able to correctly predict energy spectra, but they may not ensure the correct prediction on the LTCs. Previous researches investigated the effect of the SGS modeling on the Eulerian time correlations. This paper is devoted to study the LTCs in LES. A direct numerical simulation （DNS） and the LES with a spectral eddy viscosity model are performed for isotropic turbulence and the LTCs are calculated using the passive vector method. Both a priori and a posteriori tests are carried out. It is observed that the subgrid;scale contributions to the LTCs cannot be simply ignored and the LES overpredicts the LTCs than the DNS. It is concluded from the straining hypothesis that an accurate prediction of enstrophy spectra is most critical to the prediction of the LTCs.     

Comparative study of spectroscopic techniques for the estimation of iron in apple and vegetables

Iron has been determined in apple and vegetables spectrophotometrically, by complexing it with xylenol orange. 1:1 complex formed in a highly acidic medium is measured for its absorbance at its λ_max of 585 nm. The results have been compared by employing atomic absorption technique. Apples and vegetable samples were collected from local markets of Pakistan. Statistical manipulations, t-test and F-test, were performed and it was found that the results from the two techniques have an excellent agreement.