The structural evolution, stabilities, and electronic properties of copper-doped lithium LinCuλ (n?=?1–9, λ?=?0, ?1) clusters have been systematically investigated using a density functional method at PW91PW91 level. Extensive searches for ground-state structures were carried out, and the results showed the copper tends to occupy the most highly coordinated position and form the largest probable number of bonds with lithium atoms. By calculating the binding energies per atom, fragmentation energies and the HOMO-LOMO gaps, we found LiCu, Li7Cu, LiCu?, Li2Cu? and Li8Cu? clusters have the stronger relative stability and enhanced chemical stability. The content and pattern of frontier MOs for the most stable doped isomers were analysed to investigate the bond nature of interaction among Li and Cu atoms. The results show some σ-type and π-type bonds are formed among them, and with small admixture of the Cu d characters. To achieve a deep insight into the electron localization and reliable electronic structure information, the natural population analysis and electron localization function were performed and discussed. 相似文献
Schottky junctions made from a titanium dioxide nanotube (TiO2NT) array in contact with a monolayer graphene (MLG) film are fabricated and utilized for UV light detection. The TiO2NT array is synthesized by the anodization and the MLG through a simple chemical vapor deposition process. Photoconductive analysis shows that the fabricated Schottky junction photodetector (PD) is sensitive to UV light illumination with good stability and reproducibility. The corresponding responsivity (R), photoconductive gain (G), and detectivity (D*) are calculated to be 15 A W?1, 51, and 1.5 × 1012 cm Hz1/2 W?1, respectively. It is observed that the fabricated PD exhibits spectral sensitivity and a simple power‐law dependence on light intensity. Moreover, the height of the Schottky junction diode is derived to be 0.59 V by using a low temperature I–V measurement. Finally, the working mechanism of the TiO2NT array/MLG film Schottky junction PD is elucidated. 相似文献
Semipolar (11\bar 2 \bar 2) ZnO was successfully grown on (112) LaAlO3/(LaAlO3)0.29(Sr2AlTaO6)0.35 substrate by pulsed laser deposition. The epitaxial relationship is [11\bar 23]_{\rm ZnO} // [11\bar 1]_{\rm LAO/LSAT} with the polar axis of [000\bar 1]_{\rm ZnO} pointing to the surface. For ZnO films with thickness of 1.6 μm, the threading dislocation density is ～1 × 109 cm–2, and the density of basal stacking faults is below 1 × 104 cm–1. The (11\bar 2 \bar 2) ZnO exhibits strong D0X emissions with a FWHM of 9 meV and very few green–yellow emissions in the low‐temperature (10 K) and room‐temperature photoluminescence spectra, respectively.
Gemin-surfactant modified montmorillonite (G-MMT) was successfully prepared by an ion exchange reaction and characterized via Fourier-transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD). The P(BA-VAc)/G-MMT emulsion was prepared via an in-situ polymerization method using potassium persulfate (K2S2O8, KPS) as an initiator. Ammonium polyphosphate (APP) was introduced for obtaining P(BA-VAc)/APP/G-MMT flame-retardant latex with a constant total content of 15 wt% of APP and G-MMT in P(BA-VAc). The flame retardancy and thermal behavior of the latex films were investigated by limiting oxygen index (LOI), vertical burning test (UL-94) and thermal gravimetric analysis (TG/DTA). Compared with the P(BA-VAc)/APP composite, the LOI value of P(BA-VAc)/APP/G-MMT containing 0.5 wt% G-MMT at the same total additive loading increased to 29.1 from 20.0 and its UL-94 increased from no rating to V-0. Thermal gravimetric (TG) data showed that the amount of residues increased significantly with the loading of G-MMT. In addition, the LOI values increased with the increase in char residues. The morphology and microstructure of the residues generated during LOI testing were investigated by scanning electron microscopy (SEM). The outer surfaces of P(BA-VAc)/APP/G-MMT charred layers were more continuous and compact than those of P(BA-VAc)/APP. 相似文献
ABSTRACT On-line atom trapping inside a nickel flame furnace using chemical vapor generation for sample introduction was proposed for the determination of trace cadmium by flame atomic absorption spectrometry (AAS). Cadmium volatile species was generated upon reaction with potassium borohydride and then flushed into a flame furnace for on-line trapping by a flow of nitrogen carrier gas. The middle part of the flame furnace, where the carrier gas impacts, is cooled by the gas flow, and this provides a fine strategy for on-line atom trapping for the purpose of preconcentration. A stainless steel plate is put on the top of the flame burner in the middle to form a flame-free zone, which also greatly lowers the temperature of the flame furnace and facilitates the atom-trapping process. Due to the introduction of chemical vapor generation, matrix effect was greatly alleviated compared with direct pneumatic nebulization for on-line atom trapping in flame furnace AAS. With trapping time of 35 s, the current approach achieved an excellent limit of detection of 20 ng L?1. The proposed method was successfully applied for the quantification of cadmium in high-salinity samples. 相似文献
Methods of nonnegative tensor factorization (NTF), such as NTF1, NTF2, etc., are extension of nonnegative matrix factorization (NMF) for multi-way data analysis. As an existing NTF method, nonnegative Tucker3 decomposition (NTD) is researched for three-way decomposition in this paper. Firstly, an approach utilizing matrix exponentials built on Tikhonov-type regularization to enforce sparseness is proposed to extract image features instead of exclusively using Tucker tensor decomposition. Meanwhile, updating algorithms, derived from updating rules of NMF, are allowed to efficiently implement updating of mode matrices and core tensors alternatively for accuracy. Then, experimental cases of alternating least squares (ALS) and conjugate nonnegative constraints, called nonnegative alternating least squares (NALS), are studied to remedy data overfitting in computing procedures. Lastly, the proposed method exhibits more advantageous results than other algorithms of Tucker3 for feature extraction, thanks to computer simulations performed in the context of data analysis. 相似文献
