5,15-二（二茂铁基）-卟啉酞菁钇的结构和振动光谱的密度泛函理论研究

本文选用混杂的B3LYP密度泛函理论方法,在Lanl2dz水平上,对5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的结构进行了优化,结果表明,5,15-二（二茂铁基）-卟啉酞菁钇呈现出三明治型构型,卟啉环与酞菁环呈穹型围绕在金属钇原子周围。对分子内主要的键长与键角进行了理论计算,通过频率计算,得到了5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的红外光谱图,与实验所得的红外光谱图进行比对,将理论计算和实验所得的光谱主要振动峰进行了线性回归拟合,相关系数为0.992,标准偏差为16.96。理论计算与实验所获得的红外光谱图基本一致,说明本文所选用的DFT理论计算方法是可行的。通过GaussView软件对5,15-二（二茂铁基）-卟啉酞菁钇的红外谱带简正振动模式进行了指认。此外,分析讨论了5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的分子静电势,确定了极大值与极小值的位置。对于研究5,15-二（二茂铁基）-卟啉酞菁钇分子的性质,提供了相应的理论基础。     

Prospective study on observations of γ-ray sources in the Galaxy using the HADAR experiment

The High Altitude Detection of Astronomical Radiation (HADAR) experiment is a refracting terrestrial telescope array based on the atmospheric Cherenkov imaging technique. It focuses the Cherenkov light emitted by extensive air showers through a large aperture water-lens system for observing very-high-energy γ-rays and cosmic rays. With the advantages of a large field-of-view (FOV) and low energy threshold, the HADAR experiment operates in a large-scale sky scanning mode to observe galactic sources. This study presents the prospects of using the HADAR experiment for the sky survey of TeV γ-ray sources from TeVCat and provids a one-year survey of statistical significance. Results from the simulation show that a total of 23 galactic point sources, including five supernova remnant sources and superbubbles, four pulsar wind nebula sources, and 14 unidentified sources, were detected in the HADAR FOV with a significance greater than 5 standard deviations (σ). The statistical significance for the Crab Nebula during one year of operation reached 346.0 σ and the one-year integral sensitivity of HADAR above 1 TeV was ~1.3%–2.4% of the flux from the Crab Nebula.     

Breather molecules and localized interaction solutions in the (2+1)-dimensional BLMP equation

The (2+1)-dimensional Boiti–Leon–Manna–Pempinelli (BLMP) equation is an important integrable model. In this paper, we obtain the breather molecule, the breather-soliton molecule and some localized interaction solutions to the BLMP equation. In particular, by employing a compound method consisting of the velocity resonance, partial module resonance and degeneration of the breather techniques, we derive some interesting hybrid solutions mixed by a breather-soliton molecule/breather molecule and a lump, as well as a bell-shaped soliton and lump. Due to the lack of the long wave limit, it is the first time using the compound degeneration method to construct the hybrid solutions involving a lump. The dynamical behaviors and mathematical features of the solutions are analyzed theoretically and graphically. The method introduced can be effectively used to study the wave solutions of other nonlinear partial differential equations.     

Defect-induced failure of optical coating filters

Optical filters composed of Ag, Al₂O₃, and ZnSe films were prepared on BK7 substrates by evaporation. By employing spectrophotometer, microscope, scanning electron microscope (SEM), and energy dispersive spectrum (EDS) analysis, the moisture-dependent stability of the samples was tested. The experimental results revealed that filter failure often occurs initially at defect sites. Small sputtering particles and pinhole are found to be two types of defects that induced the optical coating filter failure. The mechanisms of the defect-induced failure of the filters also are discussed in the article.     

Configuration of the valence neutrons of 17B

The reaction cross section of ~(17)B on ~(12)C target at(43.7±2.4)MeV/u has been measured at the Radioactive Ion Beam Line in Lanzhou(RIBLL).The root-mean-square matter radius(R_(rms))was deduced to be(2.92±0.10)fm,while the R_(rms)of the core and the valence neutron distribution are 2.28 fm and 5.98 fm respectively.Assuming a"core plus 2n"structure in ~(17)B,the mixed configuration of(2s_(1/2))and(1d_(1/2))of the valence neutrons is studied and the s-wave spectroscopic factor is found to be(80±21)%.     

ELDRS and dose-rate dependence of vertical NPN transistor

The enhanced low-dose-rate sensitivity (ELDRS) and dose-rate dependence of vertical NPN transistors are investigated in this article.The results show that the vertical NPN transistors exhibit more degradation at low dose rate,and that this degradation is attributed to the increase on base current.The oxide trapped positive charge near the SiO2-Si interface and interface traps at the interface can contribute to the increase on base current and the two-stage hydrogen mechanism associated with space charge effect can well explain the experimental results.     

129I加速器质谱分析研究

通过对129I加速器质谱(AMS)分析中影响敏度和准确度各种参数的研究,如靶电极制备、压样、靶样中辅助介质（Matrix）的选择及使用比例等,优化了用于3 MV加速器质谱仪的SO-110型离子源的条件参数,确定129I-AMS测量的最佳靶电极材料为Cu,最佳的辅助介质为Nb粉末,Nb与AgI样品的最佳体积比为3∶1。在此条件下可以获得稳定且持续的I-束流进行测量129I/127I原子比值,实验测得西安加速器质谱仪的129I/127I本底值为1.5210-14。     

空间振幅调制光谱偏振测量技术研究

空间振幅调制光谱偏振测量技术通过由光楔、偏振片组成的调制模块,将目标的偏振信息调制到与光谱维垂直的空间维,单次测量即可同时获取目标的偏振信息和光谱信息。首先阐述空间振幅调制光谱偏振测量技术的基本原理,然后利用空间调制光谱偏振仿真软件进行理论仿真,并且给出了具体的实验研究方案,通过对比理论模拟图像和实验图像,验证实验的可靠性。以Q=0,U=1,V=0和Q=1,U=0,V=0作为入射偏振光进行实验,在波长范围500～600 nm采样10组数据,利用最小二乘法对实验输出的偏振光进行偏振解调。结果表明：解调后入射光的线偏振度与参考入射光的误差值分别小于2.5%和4%,偏振角误差值小于1.8%和2%,验证了实验和算法的可行性,并对两组复合光楔中心误差对偏振测量的影响作了简要分析,结果表明中心误差对偏振分量Q和V的测量影响较大。     

First-Principles Calculations of Electronic Structures of New Ⅲ-Ⅴ Semiconductors： BxGa1-xAs and TlxGa1-xAs alloys

We investigate the electronic structures of new semiconductor alloys BxGa1-xAs and TlxGa1-xAs, employing first-principles calculations within the density-functional theory and the generalized gradient approximation. The calculation results indicate that alloying a small TI content with GaAs will produce larger modifications of the band structures compared to B. A careful investigation of the internal lattice structure relaxation shows that significant bond-length relaxations takes place in both the alloys, and it turns out that difference between the band-gap bowing behaviours for B and TI stems from the different impact of atomic relaxation on the electronic structure. The relaxed structure yields electronic-structure results, which are in good agreement with the experimental data. Finally, a comparison of formation enthalpies indicates that the production Tlx Ga1-xAs with TI concentration of at least 8% is possible.     

Improved efficiency and stability of perovskite solar cells with molecular ameliorating of ZnO nanorod/perovskite interface and Mg-doping ZnO

Despite the advanced efficiency of perovskite solar cells(PSCs),electron transportation is still a pending issue.Here the polymer polyvinylpyrrolidone(PVP)is used to enhance the electron injection,which is thanks to the passivation of the defects at the interface between the ZnO electron transporting layer(ETL)and the perovskite.The application of the PVP layer inhibits the device degradation,and 80%of the primary efficiency is kept after 30 d storage in air condition.Additionally,the efficiency of the device is further enhanced by improving the conductivity and crystallinity of the ZnO ETL via Magnesium(Mg)doping in the ZnO nanorods(ZnO NRs).Moreover,the preparation parameters of the ZnO NRs are optimized.By employing the high-crystallinity ZnO ETL and the PVP layer,the power conversion efficiency(PCE)of the champion device is increased from 16.29%to 19.63%.These results demonstrate the advantages of combining mesoscale manipulation with interface modification and doping together.