W_mB_n(m+n≤7)团簇结构与稳定性的密度泛函理论研究

采用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组水平上优化W m B n(m+n≤7)团簇的几何结构,得到它们的基态构型,并对基态构型的平均结合能、二阶能量差分、能隙及WIB键级进行计算.结果表明:WB n团簇的基态构型均是平面结构;当m≥2且m+n≥4时,除W3B团簇外,其余团簇的基态结构均为立体结构;团簇的热力学稳定性随W原子个数的增加越来越好,W-W键的强度明显高于W-B和B-B键,W原子对团簇的稳定性起主导作用;W2B2和W3B团簇最稳定.

Solid-state electrochemiluminescence of a novel iridium(Ⅲ) complex

The solid-state ECL behavior of a water-insoluble bis-cyclometalated （pq）2Ir（N-phMA） complex is presented, in which pq is a 2-phenylquinoline anion and N-phMA is N-phenyl methacrylamide, a monoanionic bidentate ligand. The MWNTs/（pq）2Ir（N-phMA） film, MWNTs/Ru（bpy）3^2＋ film and （pq）2Ir（N-phMA） directly modified glassy carbon electrode were fabricated; only the MWNTs/（pq）2Ir（N-phMA） film can produce steady ECL in the presence of tri-n-propylamine as a coreactant.

Impact of observational MJO forcing on ENSO predictability in the Zebiak-Cane model: PartⅠ.Effect on the maximum prediction error

With the observational wind data and the Zebiak-Cane model, the impact of Madden-Iulian Oscillation （MJO） as external forcing on El Nino-Southern Oscillation （ENSO） predictability is studied. The observational data are analyzed with Continuous Wavelet Transform （CWT） and then used to extract MJO signals, which are added into the model to get a new model. After the Conditional Nonlinear Optimal Perturbation （CNOP） method has been used, the initial errors which can evolve into maximum prediction error, model errors and their join errors are gained and then the Nifio 3 indices and spatial structures of three kinds of errors are investigated. The results mainly show that the observational MJO has little impact on the maximum prediction error of ENSO events and the initial error affects much greater than model error caused by MJO forcing. These demonstrate that the initial error might be the main error source that produces uncertainty in ENSO prediction, which could provide a theoretical foundation for the adaptive data assimilation of the ENSO forecast and contribute to the ENSO target observation.

New planetary nebulae in the outskirts of the Andromeda Galaxy discovered with the Guoshoujing Telescope (LAMOST)

Planetary nebulae （PNe） are good tracers of the stellar populations, chemical composition and dynamics of their host galaxies. This paper reports the discovery of new PNe in the outskirts of the Andromeda Galaxy （M31） with the Guoshoujing Telescope （GSJT, formerly named the Large Sky Area Multi-Object Fiber Spectroscopic Telescope-LAMOST） during its early commissioning phase. In total, 36 candidates selected from SDSS photometry are confirmed in terms of their PN nature, including 17 new discoveries and another 19 previously known emission line objects. Their positions, spectra, radial velocities and m5007 magnitudes are presented. We discuss the potential for detecting more PNe in M 31 with GSJT＇s multi-object spectroscopy and the related applications in studies of the dynamics and chemistry of M 31 and its assemblage history.

Characterizations and Photocatalytic Activities of Nanocrystalline MTiO_3 (M=Sr, Pb, Co) Prepared via a General Self-propagating Combustion Method

Nanocrystalline MTiO3 （M = St, Pb, Co） were prepared by a general self-pro- pagating combustion method. The samples were characterized by X-ray diffraction （XRD） analysis, scanning electron microscopy （SEM）, transmission electron microscopy （TEM）, N2 adsorption and UV-vis diffuse reflectance spectra （DRS）. The photocatalytic activity of MTiO3 （M = Sr, Pb, Co） was evaluated by the photocatalytic degradation of methyl orange （MO）. MTiO3 （M = Sr, Pb, Co） having the same core element showed distinctly different photocatalytic activity due to the different coordinating atoms. Factors affecting the photocatalytic activity of MTiO3 （M = Sr, Pb, Co） were discussed. It was suggested that the structures of TiO6 octahedra and the electronic property were the predominant factors of the photocatalytic behavior for MTiO3 （M = Sr, Pb, Co）.

New background quasars in the vicinity of the Andromeda Galaxy discovered with the Guoshoujing Telescope (LAMOST)

We present preliminary analyses of spectra of quasar candidates in two Guoshoujing Telescope （GSJT, formerly named the Large Sky Area Multi-Object Fiber Spectroscopic Telescope - LAMOST） test fields near M 31 where one is close to the optical center of the disk and the other is towards the northeastern outskirts of the halo, obtained during the early stage of the GSJT commissioning in the last season of 2009. Both fields contain background low-redshift quasar candidates selected from the SDSS photometry. In total, 14 new quasars with redshifts up to 2 and i magnitudes between 16.7 and 19.2, are discovered, including 7 within the 2.5° central region of M 31. We briefly discuss the potential applications of these newly discovered bright quasars.

Photometric solution and period analysis of the contact binary system AH Cnc

Photometric observations of AH Cnc, a W UMa-type system in the open cluster M67, were car- fled out by using the 50BIN telescope. About 100h of time-series/3- and V-band data were taken, based on which eight new times of light minima were determined. By applying the Wilson-Devinney method, the light curves were modeled and a revised photometric solution of the binary system was derived. We con- firmed that AH Cnc is a deep contact （f = 51%）, low mass-ratio （q - 0.156） system. Adopting the distance modulus derived from study of the host cluster, we have re-calculated the physical parameters of the binary system, namely the masses and radii. The masses and radii of the two components were estimated to be respectively 1.188（4-0.061） Me, 1.332（4-0.063） RQ for the primary component and 0.185（4-0.032） Me, 0.592（4-0.051） Re for the secondary. By adding the newly derived minimum timings to all the available data, the period variations of AH Cnc were studied. This shows that the orbital period of the binary is con- tinuously increasing at a rate of dp/dt = 4.29 x 10-10 d yr-1. In addition to the long-term period increase, a cyclic variation with a period of 35.26 yr was determined, which could be attributed to an unresolved tertiary component of the system.

Due Diligence in Mergers and Acquisitions in Emerging Markets： Evaluated Risk Factors From the Academic and Practical View

The obviously ever increasing number of corporate acquisitions in recent decades has improved the general knowledge and awareness of due diligence for both the industry and research. In the current challenging business environment, acquisitions face a higher degree of risk profiles, especially cross-border acquisitions in the emerging markets. Conducting a thorough due diligence investigation in the context of an acquisition is more important now than ever. In a broad analysis, this paper researches the key risk factors in the acquisition process and their assessment within a due diligence audit in the acquisition phase. The task of this paper is to match the academic and practical view in order to give a more complete understanding of risk factors to be covered in due diligence audit. The starting point is the research of academic findings which basically concentrate on common approaches considering financial, legal, commercial, and some other issues in domestic acquisitions and in developed countries. In contrast, this paper considers risk factors in cross-border and emerging markets transactions. In addition, a number of business consultants publish studies based on surveys on this topic which reflect typical risk factors based on experience of their customers being involved in cross-border acquisitions. Their risk assessment consists of specific regulatory, political, and other factors, which may lead to commercial and reputational impediments in cross-border acquisitions. The outcome of the comparison is a comprehended list of evaluated risk factors, whereby the academic findings are complemented and supported by the practical experience in the business consultant＇s studies. Moreover, the practical approach points to the fact that due diligence scope needs to be suited to the dynamics of the markets. The comparison and the comprehended list of evaluated risk factors call for a more integrated system of due diligence and show herein the research deficit. Hence, the novelty is the compendium of evaluated risk factors which should be assessed in the pre-acquisition phase. The originality of the paper is given by a unique analysis of academic work about acquisition due diligence literature and consultant studies from anonymized practical experience based on insider information.

Kinematics and stellar population properties of the Andromeda galaxy by using the spectroscopic observations of the Guoshoujing Telescope

The Andromeda galaxy was observed by the Guoshoujing Telescope （formerly named the Large Sky Area Multi-Object Fiber Spectroscopic Telescope -- LAMOST）, during the 2009 commissioning phase. Due to the absence of standard stars for flux calibration, we use the photometric data of 15 intermediate bands in the Beijing-Arizona-Taipei-Connecticut （BATC） survey to calibrate the spectra. In to- tal, 59 spectra located in the bulge and disk of the galaxy are obtained. Kinematic and stellar population properties of the stellar content are derived with these spectra. We obtain the global velocity field and calculate corresponding rotation velocities out to about 7 kpc along the major axis. These rotation velocity measurements comple- ment those of the gas content, such as the H I and CO. The radial velocity dispersion shows that the stars in the bulge are more dynamically thermal and the disk is more rotationally-supported. The age distribution shows that the bulge was formed about 12 Gyr ago, the disk is relatively younger and the ages of some regions along the spi- ral arms can reach as young as about 1 Gyr. These young stellar populations have a relatively richer abundance and larger reddening. The overall average metallicity of the galaxy approximates the solar metallicity and a very weak abundance gradient is gained. The reddening map gives a picture of a dust-free bulge and a distinct dusty ring in the disk.

New Compacton Solutions and Solitary Pattern Solutions for Modified Nonlinearly Dispersive mK(m,n,a,b) Equation

In this paper exact solutions of a new modified nonlinearly dispersive equation （simply called inK（m, n, a, b） Ua Ub equation）, u^m-1 ut ＋ α（ u^n）x ＋β（u^a（u^b）xx）x = 0, is investigated by using some direct algorithms. As a result, abundant new compacton solutions （solitons with the absence of infinite wings） and solitary pattern solutions （having infinite slopes or cusps） are obtained.

CONDITIONAL EXPECTATIONS AND MARTINGALES IN NONCOMMUTATIVE Lp-SPACES ASSOCIATED WITH CENTER-VALUED TRACES

In this paper we prove the existence of conditional expectations in the noncom- mutative Lp（M, Ф）-spaces associated with center-valued traces. Moreover, their description is also provided. As an application of the obtained results, we establish the norm convergence of weighted averages of martingales in noncommutative Lp（M, Ф）-spaces.

EXISTENCE OF SOLUTIONS FOR GRADIENT SYSTEMS WITH APPLICATION TO DIFFUSION PROBLEMS INVOLVING NONCONVEX ENERGIES

In this paper, we establish the existence of solutions for gradient systems ofevolution under some type （M） and semi-coerciveness conditions. The main result is appliedin order to solve nonlinear diffusion equations involving nonconvex energies.

New Compacton Solutions of Nonlinearly Dispersive R（m, n） Equations

In this paper, we establish exact solutions for the .R（m,n） equations by using an sn-cn metnou,As a result, abundant new cornpactons, i,e, solitons with the absence of infinite wings, new type of Jacobi elliptic function, solitary wave and periodic wave solutions, of this equation are obtained with minimal calculations. The properties of the R（m, n） equations are shown in figures.

Synthesis and Electrical Properties of La_(0.6)M_(0.4)FeO_(3-δ)(M=Ca, Sr, Ba) as Cathodes for SOFCs

A series samples of La0.6M0.4FeO3-δ （M = Ca, Sr, process （GNP）. FTIR, TG-DSC, XRD and TEM techniques Ba） perovskite-type oxides were prepared by glycine nitrate were used to characterize the chemical constitution, thermal stability and phase structure. The electrical conductivity of the samples was investigated by four-probe technique. With the increase of substituted-ionic radius, the temperature of phase formation increases, and the solid solubility decreases gradually, respectively. The La0.6Ca0.4FeO3-δ（LCF）powder is pure cubic perovskite-type crystalline after fired at 850℃ for 2 h. The XRD patterns of La0.6Sr0.4FeO3-δ（LSF） powder shows a small quantity of SrO peaks sintered at 1050℃ for 2 h. The electrical conductivity of LCF and LSF at 500 - 800℃ is over 100 S·cm^ - 1, and the value of LCF is 1170 S·cm^ - 1 at 800℃, which indicate that LCF and LSF may be used as a profitable cathode for IT-SOFCs. The characteristic of La0.6 Ba0.4FeO3-δ（LBF） is poor, and the electrical conductivity at intermediate temperatures is 1/20 less than that of LSF.

An active M star with X-ray double flares disguised as an ultra-luminous X-ray source

Here we present research on an ultra-luminous X-ray source （ULX） candidate 2XMM J 140229.91＋542118.8. The X-ray light curves of this ULX candidate in M 101 exhibit features of a flare star. More importantly, the Chandra light curve displays unusual X-ray double flares, which is comprised of two close peaks. The X-ray （0.3-11.0 keV） flux of the first peak was derived from the two-temperature APEC model as ～ 1.1 ±0.1× 10-12 ergcm-2 s-1. The observed flux at its first peak increased by about two orders of magnitude in X-ray as compared to quiescence. The slope of the second fast decay phase is steeper than the slope of the first fast decay phase, indicating that the appearance of a second flare accelerated the cooling of the first flare in a way we do not understand yet. We also observed its optical counterpart using a 2.16 m telescope administered by National Astronomical Observatories, Chinese Academy of Sciences. By optical spectral fitting, it is confirmed to be a late type dMe2.5 star. According to the spectral type and apparent magnitude of its optical counterpart, we estimate the photometric distance to be ～ 133.4 ±14.2 pc. According to the X-ray spectral fitting, a possible explanation is provided. However, more similar close double flares are needed to confirm whether this accelerated cooling event is a unique coincidence or a common physical process during double flaring.

The geometry structures and electronic properties of Li_mB_n(m+n=12) clusters

The geometric structures, electronic properties, total and binding energies, harmonic frequencies, the highest occupied molecular orbital to the lowest unoccupied molecular orbital energy gaps, and the vertical ionization potential energies of small LimBn （m＋ n = 12） clusters were investigated by the density functional theory B3LYP with a 6-31 I＋G （2d, 2p） basis set. All the calculations were performed using the Gaussian09 program. For the study of the LimBn clusters, the global minimum of the B 12 cluster was chosen as the starting point and the boron atoms were gradually replaced by Li atoms. The results showed that as the number of Li atoms increased, the stability of the LimBn cluster decreased and the physical and chemical properties became more active. In addition, on average there was a large charge transfer from the Li atoms to the B atoms.

Old stellar population synthesis:new age and mass estimates for Mayall II = G1

Mayall Ⅱ = G1 is one of the most luminous globular clusters （GCs） in M31. Here, we determine its age and mass by comparing multicolor photometry with theoretical stellar population synthesis models. Based on far- and near-ultraviolet GALEX photometry, broad-band UBVRI, and infrared JHKs 2MASS data, we construct the most extensive spectral energy distribution of G 1 to date, spanning the wavelength range from 1538 to 20 000A. A quantitative comparison with a variety of simple stellar population （SSP） models yields a mean age which is consistent with G1 being among the oldest building blocks of M31 and having formed within ～1.7 Gyr after the Big Bang. Irrespective of the SSP model or stellar initial mass function adopted, the resulting mass estimates （of order 10^7M⊙） indicate that GI is one of the most massive GCs in the Local Group. However, we speculate that the cluster＇s exceptionally high mass suggests that it may not be a genuine GC. Our results also suggest that G1 may contain, on average, （1.65±0.63） × 10^2L⊙ far-ultraviolet-bright, hot, extreme horizontal-branch stars, depending on the adopted SSP model. In addition, we demonstrate that extensive multi-passband photometry coupled with SSP analysis enables one to obtain age estimates for old SSPs that have similar accuracies as those from integrated spectroscopy or resolved stellar photometry, provided that some of the free parameters can be constrained independently.

A density functional theory structures, stabilities, and study on size-dependent electronic properties of bimetallic MnAgm （M=Na, Li; n ＋ m ≤ 7） clusters

The equilibrium geometries, relative stabilities, and electronic properties of MnAgm（M=Na, Li; n ＋ m ≤ 7） as well as pure Agn, Nan, Lin （n ≤ 7） clusters are systematically investigated by means of the density functional theory. The optimized geometries reveal that for 2 ≤ n ≤ 7, there are significant similarities in geometry among pure Agn, Nan, and Lin clusters, and the transitions from planar to three-dimensional configurations occur at n = 7, 7, and 6, respectively. In contrast, the first three-dimensional （3D） structures are observed at n ＋ m = 5 for both NanAgm and LinAgm clusters. When n ＋ m ≥5, a striking feature is that the trigonal bipyramid becomes the main subunit of LinAgm. Furthermore, dramatic odd-even alternative behaviours are obtained in the fragmentation energies, secondorder difference energies, highest occupied and lowest unoccupied molecular orbital energy gaps, and chemical hardness for both pure and doped clusters. The analytic results exhibit that clusters with an even electronic configuration （2, 4, 6） possess the weakest chemical reactivity and more enhanced stability.

The Great Pretenders Among the ULX Class

The recent discoveries of pulsed X-ray emission from three ultraluminous X-ray （ULX） sources have finally enabled us to recognize a subclass within the ULX class： the great pretenders, neutron stars （NSs） that appear to emit X-ray radiation at isotropic luminosities Lx = 7 × 10^39 erg s-1 _ 1 ×10^41 erg s-i only because their emissions are strongly beamed toward our direction and our sight lines are offset by only a few degrees from their magnetic-dipole axes. The three known pretenders appear to be stronger emitters than the presumed black holes of the ULX class, such as Holmberg II ＆ IX X-1, IC10 X-1 and NGC 300 X-1. For these three NSs, we have adopted a single reasonable assumption, that their brightest observed outbursts unfold at the Eddington rate, and we have calculated both their propeller states and their surface magnetic-field magnitudes. We find that the results are not at all different from those recently obtained for the Magellanic Be/X-ray pulsars： the three NSs reveal modest magnetic fields of about 0.3-0.4TG and beamed propeller-line X-ray luminosities of 1036 - 1037 erg s-1, substantially below the Eddington limit.

Photocatalytic Activities for Water Splitting of RuO_2-loaded MGa_2O_4(M=Zn,Ni) with d^(10) Configuration

MGa2O4（M=Zn,Ni） rods with similar crystallinity and BET surface area were prepared via a facile template-engaged reaction.The photocatalytic activities for water splitting of RuO2-loaded MGa2O4（M=Zn,Ni） were investigated under high-pressure Hg lamp.RuO2-loaded ZnGa2O4 catalyst exhibited much higher photocatalytic activity than RuO2-loaded NiGa2O4.Factors affecting the photocatalytic activities of RuO2-loaded MGa2O4（M=Zn,Ni） were discussed.It was suggested that the electronic structure of oxide semiconductor was a predominant factor of the photocatalytic behavior for RuO2-loaded MGa2O4（M=Zn,Ni）.