Change of the dominant luminescent mechanism with increasing current density in molecularly doped organic light-emitting devices

We have fabricated and measured a series of electroluminescent devices with the structure of ITO/TPD/Eu(TTA)(3)phen (x):CBP/BCP/ ALQ/LiF/Al, where x is the weight percentage of Eu(TTA)3phen (from 0% to 6%). At very low current density, carrier trapping is the dominant luminescent mechanism and the 4% doped device shows the highest electroluminescence (EL) efficiency among all these devices. With increasing current density, Forster energy transfer participates in EL process. At the current density of 10.0 and 80.0mA/ cm(2), 2% and 3% doped devices show the highest EL efficiency, respectively. From analysis of the EL spectra and the EL efficiency-current density characteristics, we found that the EL efficiency is manipulated by Forster energy transfer efficiency at high current density. So we suggest that the dominant luminescent mechanism changes gradually from carrier trapping to Forster energy transfer with increasing current density. Moreover, the conversion of dominant EL mechanism was suspected to be partly responsible for the EL efficiency roll-off because of the lower EL quantum efficiency of Forster energy transfer compared with carrier trapping.

Tuning the energy level and photophysical and electroluminescent properties of heavy metal complexes by controlling the ligation of the metal with the carbon of the carbazole unit

Four novel Ir-III and Pt-II complexes with cyclometalated ligands bearing a carbazole framework are prepared and characterized by elemental analysis, NMR spectroscopy, and mass spectrometry. Single-crystal X-ray diffraction studies of complexes 1, 3, and 4 reveal that the 3- or 2-position C atom of the carbazole unit coordinates to the metal center. The difference in the ligation position results in significant shifts in the emission spectra with the changes in wavelength being 84 nm for the Ir complexes and 63 nm for the Pt complexes. The electrochemical behavior and photophysical properties of the complexes are investigated, and correlate well with the results of density functional theory (DFT) calculations. Electroluminescent devices with a configuration of ITO/NPB/CBP:dopant/BCP/AlQ(3)/LiF/Al can attain very high efficiencies.

Electronic structures of MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) molecules by density functional theory

Equilibrium geometries, vibrational frequencies, and dissociation energies of the transition metal carbonyls MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) were studied by use of diverse density functional methods B3LYP, BLYP, B3P86, B3PW91, BHLYP, BP86, and PBE1PBE. It was found that the ground electronic state is (6)Sigma(+) for NbCO and TaCO, (2)Sigma(+) for RhCO,(2)Delta for IrCO, and (1)Sigma(+) for PdCO and PtCO, in agreement with previous theoretical studies. The calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy. For most of the molecules, the predicted bond distance is in agreement with experiments and previous theoretical results. BHLYP is the worst method in reproducing the experimental results compared with the other density functional methods for the title molecules.

Synthesis, crystal structure, and density of (W1-xAlx)C

A new solid solution system of Al in WC, with the stoichiometry of (W1-xAlx)C (x = 0.10, 0.25, 0.50, 0.75, 0.86), has been synthesized by a solid-state reaction between W1-xAlx alloys and carbon at around 1673 K in vacuum. Environment scanning electron microscope, energy- dispersive analysis of X-ray, X-ray photoelectron spectroscopy, and inductively coupled plasma analyses are used to certify the formation of the products. The mechanism of the solid-state reaction is also discussed. (W1-xAlx)C is identified to crystallize in the hexagonal space group P6m2 (No. 187) and belongs to the WC structure type. The atoms of W and Al occupy the same lattice site (la site) in the cell of (W1-xAlx)C. The cell parameters for each specimen in the phase of W-AI-C are quite close to that of WC, while their densities are far lower than that of WC.

Density functional study of the second row transition metal dimers

Equilibrium geometries, vibrational frequencies and dissociation energies of the second row transition metal dimers (from Y-2 to Cd-2 except Tc-2) ere studied by use of density functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86, SVWN, MPW1PW91 and PBE1PBE. The accuracy DFT methods is found to be highly dependent on the functional employed, in particular for vibrational frequency and dissociation energy. In most cases, the predicted bond distance is in general agreement with experiment and previous theoretical results. For van der Waals dimer Cd-2, B3LYP and BLYP have excellent performance in predicting the bond distance. For Ag-2, all density functional methods used in this study perform well in producing the bond distance, vibrational frequency and dissociation energy.

Electronic structures of hafnium dimer and trimer by density functional theory

Equilibrium geometries, vibrational frequencies and dissociation energies of hafnium dimer and trimer were studied by density functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86, mPW1PW91 and PBE1PBE. The results indicate that singlet is the ground state both for hafnium dimer and for trimer. For hafnium dimer, the calculated bond distance is less sensitive to the methods used. Except at BHLYP level, the calculated vibrational frequency is comparable to the experimental value. For hafnium trimer, equilateral triangle with D-3h symmetry is slightly favored compared with isosceles triangle with C-2v, symmetry except at BHLYP level. This conclusion is in agreement with experiment in which the ground state of Hf-3 is fluxional and low-spin or closed shell is preferred.

Density-functional study of lanthanum, ytterbium, and lutetium dimers

La-2, Yb-2, and Lu-2 have been studied by use of the density-functional methods B3LYP, BLYP, B3PW91, BHLYP, BP86, B3P86, MPW1PW91, and PBE1PBE. In these density-functional methods, the exchange functional is from either Becke's three-parameter HF-DFT hybrid exchange functional (B3), pure DFT exchange functional of 1988 (B), a modification of the half-and-half HF/DFT hybrid method (BH), Perdew-Wang 1991 (PW91), or Barone's modified PW91 (MPW1), while the correlation functional is from either Lee, Yang, and Parr (LYP), Perdew-Wang 1991 (PW91), or Perdew 86 (P86). PBE1PBE is the generalized-gradient-approximation exchange-correlation functional of Perdew, Burke, and Ernzerhof. For La-2, the calculated bond distance is in reasonable agreement with the experiment, but the calculated vibrational frequency is underestimated significantly compared with the experiment. Only BP86 and B3P86 have the best performance in reproducing the experimental dissociation energy for La-2. For the van der Waals dimer Yb-2, three functionals, B3LYP, BLYP, and BHLYP have excellent performance in reproducing the spectroscopic constants compared with both the experiment and previous theoretical studies.

Ground state of lutetium dimer by density functional methods

Bond distances, vibrational frequencies and dissociation energies for the ground state of Lu-2 were studied by density functional methods B3LYP, B3PW91, BLYP, BHLYP, BP86, B3P86, MPW1PW91, PBE1PBE and SVWN with CEP-121G and SDD basis sets. Singlet state is predicted to be the most stable. CEP-121G has a better overall performance than SDD. At CEP-121G basis set, all density functional methods used in this study perform well in reproducing the spectroscopic constants.

Geometries and electronic properties of Ta-n, TanO and TaOn (n=1-3) clusters

Geometries, vibrational frequencies, electron affinities, ionization potentials and dissociation energies of the title clusters in both neutral and positively and negatively charged states were studied by use of density functional theory. For both neutral and charged species, different initial isomers were studied in order to determine the structure with the lowest energy. Vibrational analysis was also performed in order to characterize these isomers. For Ta-2, Ta-Ta metallic bond is strengthened by adding or removing an electron, i.e. the charged species are much more stable than the neutral counterpart. For Ta-3, equilateral triangle with D-3h symmetry has the lowest energy for both neutral and charged species (near equilateral triangle for cation). TaO and its charged species have much larger dissociation energy compared with other tantalum oxides. For Ta2O and TaO2. structure with C-2v symmetry is much more stable than linear chains. For Ta3O, planar structure with doubly bridging oxygen atoms of C-2v, symmetry is the global minimum for both neutral and charged species. While for TaO3, three-dimensional structures are favored for both neutral (C-1 symmetry) and charged species (C-3v symmetry).

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

Feeding level-scaled retention efficiency, growth and energy partitioning of a marine detritivorous fish, redlip mullet (Liza haematocheila T. & S.)

The effects of feeding level on growth, retention efficiency, faeces production and energy partitioning of redlip mullet were studied. A practical diet was used and fed at six levels from starvation, 1%, 2%, 3%, 4% of body weight (BW) to satiation for 3 weeks. The temperature was kept at 24 +/- 1 degrees C. Reducing the feeding amount resulted in significantly lower weight gain, and retention efficiency was significantly affected by feeding levels and attained the maximum at maximum feeding intake. Feeding 2% BW was the minimum required for fish to maintain growth. Fish carcass composition under different feeding levels could be divided into three groups: (1) starvation and FL1; (2) FL2 and FL3 and (3) FL4 and satiation, with significant differences among the groups but no differences in the groups except that ash content remained at constant value. Body composition of fish of group 2 was close to initial fish. The thermal-unit coefficient was 0.0381 at satiation, and significantly increased with increasing feeding levels. In order to accurately estimate basal metabolism (HeE), another trial on the relationship between HeE (kJ) and BW (g) was carried out. An exponential curve as HeE=0.1255BW(0.8386) explained this relationship. Intake energy (IE) increased from 11.30 to 63.08 kJ per fish, matching with different feeding levels. Energy allocated to growth of IE decreased with reducing feeding amount. There was a linear relationship between metabolism energy and retention energy in percentage.

The influence of diets containing dried bivalve feces and/or powdered algae on growth and energy distribution in sea cucumber Apostichopus japonicus (Selenka) (Echinodermata : Holothuroidea)

In recent years, bivalve feces and powdered algae have been used as the food sources of holothurians in China. In this study, growth and energy budget for sea cucumber Apostichopus japonicus (Selenka) with initial wet body,veights of 32.5 1.0 g (mean +/- SE, n=45) when fed with five different granule diets containing dried bivalve feces and/or powdered algae in water temperature 13.2-19.8 degrees C and salinity 30-32ppt were quantified in order to investigate how diets influence growth and energy distribution and to find out the proper diet for land-based intensive culture of this species. Results showed that diets affected the food ingestion, feces production, food conversion efficiency and apparent digestive ratios, hence the growth and energy budget. Sea cucumbers fed with dried feces of bivalve showed poorer energy absorption, assimilation and growth than individuals fed with other four diets; this could be because feces-drying process removed much of the benefits. Dried bivalve feces alone, therefore, were not a suitable diet for sea cucumbers in intensive cultivation. The mixed diets of feces and powered algae showed promising results for cultivation of sub-adult Apostichopus japonicus, while animals fed with powdered algae alone, could not obtain the best growth. According to SGR of tested animals, a formula of 75% feces and 25% powdered algae is the best diet for culture of this species. Extruded diets were used in the present experiment to overcome shortcomings of the traditional powdered feeds, however, it seems a conflict exists between drying bivalve feces to form extruded diets and feeding sea cucumbers with fresh feces which contain beneficial bacteria. Compared with other echinoderms, in holothurians the energy deposited in growth is lower and the energy loss in feces accounts for the majority of the ingested energy. Such detailed information could be helpful in further development of more appropriate diets for culture of holothurians. (c) 2006 Elsevier B.V. All rights reserved.

Light energy conversion into H-2 by Anabaena variabilis mutant PK84 dense cultures exposed to nitrogen limitations

Concentrated cultures (25-86 mg Chl a l(-1)) of Anabaena variabilis PK84 were incubated under 99% Ar+1% CO2 atmosphere in the photobioreactor made of coaxial cylinders. Under illumination equal to 353 mu E m(-2) s(-1) they produced hydrogen with the rate more than 20 ml l(-1) h(-1) for several days. The efficiency of light energy conversion into H-2 was approx. 1% and did not depend significantly on initial Chl a concentration. H-2/O-2 ratio reached 41.5% of theoretical value for water photolysis. Data indicate that dense cultures might be used for outdoor systems under direct sun light. Supra-optimal temperatures 36 degrees C were not harmful for cultures even for 2 days period. Short-term incubation of cultures under 36 degrees C even increased H2 production rate and efficiency of light energy bioconversion by 1.25 times. (c) 2006 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.

Effect of graded levels of rapeseed oil in isonitrogenous diets on the development of the gastrointestinal tract, and utilisation of protein, fat and energy in broiler chickens

The effect of feeding 0, 4, 8 and 16% rapeseed oil from 12-42 days of age was studied in broiler chickens on performance, digestibility of nutrients, and development of gastrointestinal tract, protein and energy metabolism. Thirty six female chickens (Ross 208) with initial body weight average 246 g were allocated to the four groups and kept pair-wise in metabolism cages. The chickens were fed similar amounts of metabolisable energy (ME) per day and similar amounts of essential amino acids relative to ME by adjusting with crystalline amino acids. The chickens were subjected to four balance periods each of five days with two 24 h measurements of gas exchange in two open-air-circuit respiration chambers inserted on the second and third day of each period. The addition of rapeseed oil increased the amount of gutfill indicating a reduced rate of passage and causing a hypertrophy of the gastrointestinal tract. There was a positive effect on feed utilisation as well as on digestibility especially of dietary fat together with higher utilisation of protein with addition of rapeseed oil. The partial fat digestibility of rapeseed oil estimated by regression was 91.1% and the partial metabolisability (ME/GE) of the rapeseed oil was estimated to 85% yielding an apparent metabolisable energy value of 34.30 MJ/kg.

保重心脉冲压缩滤波及其在速度自动拾取中的应用

To pick velocity automatically is not only helpful to improve the efficiency of seismic data process, but also to provide quickly the initial velocity for prestack depth migration. In this thesis, we use the Viterbi algorithm to do automatic picking, but the velocity picked usually is immoderate. By thorough study and analysis, we think that the Viterbi algorithm has the function to do quickly and effectually automatic picking, but the data provided for picking maybe not continuous on derivative of its curved surface, viz., the curved face on velocity spectrum is not slick. Therefore, the velocity picked may include irrational velocity information. To solve the problem above, we develop a new method to filter signal by performing nonlinear transformation of coordinate and filter of function. Here, we call it as Gravity Center Preserved Pulse Compressed Filter (GCPPCF). The main idea to perform the GCPPCF as follows: separating a curve, such as a pulse, to several subsection, calculating the gravity center (coordinate displacement), and then assign the value (density) on the subsection to gravity center. When gravity center departure away from center of its subsection, the value assigned to gravity center is smaller than the actual one, but non other than gravity center anastomoses fully with its subsection center, the assigned value equal to the actual one. By doing so, the curve shape under new coordinate breadthwise narrows down compare to its original one. It is a process of nonlinear transformation of coordinate, due to gravity center changing with the shape of subsection. Furthermore, the gravity function is filter one, because it is a cause of filtering that the value assigned from subsection center to gravity center is obtained by calculating its weight mean of subsetion function. In addition, the filter has the properties of the adaptive time delay changed filter, owing to the weight coefficient used for weight mean also changes with the shape of subsection. In this thesis, the Viterbi algorithm inducted, being applied to auto pick the stack velocity, makes the rule to integral the max velocity spectrum ("energy group") forward and to get the optimal solution in recursion backward. It is a convenient tool to pick automatically velocity. The GCPPCF above not only can be used to preserve the position of peak value and compress the velocity spectrum, but also can be used as adaptive time delay changed filter to smooth object curved line or curved face. We apply it to smooth variable of sequence observed to get a favourable source data ta provide for achieving the final exact resolution. If there is no the adaptive time delay-changed filter to perform optimization, we can't get a finer source data and also can't valid velocity information, moreover, if there is no the Viterbi algorithm to do shortcut searching, we can't pick velocity automatically. Accordingly, combination of both of algorithm is to make an effective method to do automatic picking. We apply the method of automatic picking velocity to do velocity analysis of the wavefield extrapolated. The results calculated show that the imaging effect of deep layer with the wavefield extrapolated was improved dominantly. The GCPPCF above has achieved a good effect in application. It not only can be used to optimize and smooth velocity spectrum, but also can be used to perform a correlated process for other type of signal. The method of automatic picking velocity developed in this thesis has obtained favorable result by applying it to calculate single model, complicated model (Marmousi model) and also the practical data. The results show that it not only has feasibility, but also practicability.