烯/炔基有机共轭分子双光子吸收特性的理论研究-溶剂效应

The present work concerns the study of solvent effects on the geometrical structures, as well as one- and two-photon absorption (TPA) processes, for two series of alkyne and alkene π-bridging molecules, within the framework of the polarization continuum model. Particular emphasis was put on the characterization of solvent effects on the molecular geometrical structures and geometric distortion, which were measured by the bond-length-alternation parameter. The π centres in the compounds are seen to play a decisive role in increasing the TPA cross section and nonlinear optical properties. All studied molecules have relatively strong TPA characteristics, while the alkyne π-bridging ones yield larger TPA cross sections.     

原子分子在Pt(100)表面吸附的第一性原理研究

本文系统研究了H、N、O、C、S等原子,N_2、NH_3、NO、CO等分子和CH_3、CH、CH_2和OH等自由基在Pt(100)表面的吸附.从能量上来看,吸附能力从小到大的顺序是N_2NH_3COCH_3NOHOHNCH2OSCHC.原子类吸附物中H、N、O的最稳定吸附位均为桥位,而S、C则倾向于四重空位.所研究的分子吸附物(N_2、NH3、CO、NO),N_2和NH_3有且只有一种顶位吸附结构,CO和NO均优先吸附在空位.自由基吸附物(CH、CH_2、CH_3、OH)在Pt(100)表面上的吸附,CH_3优先吸附在顶位,CH_2、OH它们的最稳定吸附位均为桥位.原子、分子和自由基吸附后,会引起Pt(100)原子层间距的改变.     

水中兵器一体化试验总体设计探讨

一体化试验是一种统筹试验项目、共享试验资源、综合试验信息、提高试验质效的试验鉴定模式。为全面考核水中兵器战术技术指标和作战使用性能,介绍了武器装备试验类型,分析了水中兵器试验面临主要问题,从模式上提出了水中兵器一体化试验需求,从构想上提出了一体化试验总体框架、基本目标和实现思路,从方法上探讨了一体化试验验前分布构建、验前信息相容性检验、验后分布确定和多源信息融合,从要求上提出了一体化试验体制管理和质量管理,为实现水中兵器一体化试验总体设计提供技术途径。     

金溶胶中邻羟基苯甲酸吸附行为的密度泛函理论与实验研究

研究了邻羟基苯甲酸(OHBA)的常规拉曼散射(NRS)光谱以及其吸附在Au纳米颗粒上的表面增强拉曼散射(SERS)光谱。以氯金酸为原料,柠檬酸三钠为还原剂,用化学还原法制备了球形的金纳米粒子溶胶,采用激光显微拉曼光谱仪(激发波长为785 nm),测定OHBA分子的NRS光谱及其吸附在Au纳米颗粒上的SERS光谱。同时,应用密度泛函理论(DFT),在B3LYP/6-31+G**(C,H,O)/LANL2DZ(Au)水平上,对OHBA分子进行了结构优化,在此基础上计算了OHBA分子的NRS光谱以及其吸附在Au纳米颗粒上两种不同吸附构型下的SERS光谱,并和实验值进行比较。结果表明,OHBA分子通过羧基吸附构型的计算值比通过羟基吸附构型的计算值与实验值符合的更好。最后,利用GaussView可视化软件对其振动模式进行了全面归属。通过对邻羟基苯甲酸分子拉曼谱峰的详细指认能够得出：Au溶胶中的邻羟基苯甲酸分子,是通过羧基倾斜地吸附在Au纳米颗粒表面的。可视化软件直观形象地展示出了该分子的结构特征和分子基团振动情况,对其振动峰位的归属提供了重要依据。本文工作对推进邻羟基苯甲酸在生物医药等领域进一步的应用具有重要作用。     

J-C模型和原子-腔光力学系统中的纠缠交换

基于Jaynes-Cummings模型和原子-腔光力学系统,研究了该系统中原子与机械模之间的纠缠交换机制,讨论了两个原子的相干角和腔场与机械模之间的耦合系数对原子与机械模之间纠缠的影响。一个原子与机械模之间的最大纠缠随着该原子相干角的增大而减小,另一个原子与机械模之间的纠缠存在突然产生和突然死亡现象,并且最大纠缠随该原子相干角的增大而增大。根据这一结果可以制备原子与机械模之间的最大纠缠态,这为纠缠调控提供了一种新的方式。     

Strategy of improving the stability and detonation performance for energetic material by introducing the boron atoms

A novel stable energetic compound (E)‐1,2‐diamino‐1,2‐dinitrodiboron (DANB) was theoretically designed based on the structure of 1,1‐diamino‐2,2‐dinitroethene (FOX‐7). Atomization method in combination with Hess' law was used to predict the heat of formation. The detonation velocity (D) and detonation pressure (P) of DANB were approximatively estimated by using Kamlet–Jacobs equations. As a result, DANB has huge heat of formation (2013.5 kJ/mol) and specific enthalpy of combustion (?26.4 kJ/g). Furthermore, DANB possesses high crystal density (1.85 g/cm³) and heat of detonation (5476.0 cal/g), which lead to surprising detonation performance (D = 10.72 km/s, P = 51.9 GPa) that is greater than those of FOX‐7 (D = 8.63 km/s, P = 34.0 GPa) and CL‐20 (D = 9.62 km/s, P = 44.1 GPa). More importantly, DANB is very stable because its bond dissociation energy of the weakest bond (BDE = 357.8 kJ/mol) is larger than those of the most common explosives, such as FOX‐7 (BDE = 200.4 kJ/mol), CL‐20(BDE = 209.2 kJ/mol), HMX(BDE = 165.7 kJ/mol), and RDX (BDE = 161.4 kJ/mol). Therefore, our results show that DANB is a promising candidate for stable and powerful energetic material.     

MnxGe1－x稀磁半导体薄膜的结构研究

利用X 射线衍射(XRD)和X射线吸收精细结构(XAFS)方法研究了磁控共溅射方法制备的Mn_xGe_1-x薄膜样品的结构随掺杂磁性原子Mn含量的变化规律.XRD结果表明，在Mn的含量较低(7.0%)的Mn_0.07Ge_0.93样品中，只能观察到对应于多晶Ge的XRD衍射峰，而对Mn含量较高(25.0%, 36.0%)的Mn_0.25Ge_0.75和Mn关键词： 磁控溅射 XRD XAFS xGe_1-x稀磁半导体薄膜')" href="#">Mn_xGe_1-x稀磁半导体薄膜     

Finite vortex numbers and symmetric vortex structures in a rotating trapped Fermi gas in the BCS-BEC crossover

The ground state of a three-dimensional (3D) rotating trapped superfluid Fermi gas in the BCS-BEC crossover is mapped to finite N _v -body vortex states by a simple ansatz. The total vortex energy is measured from the ground-state energy of the system in the absence of the vortices. The vortex state is stable since the vortex potential and rotation energies are attractive while the vortex kinetic energy and interaction between vortices are repulsive. By combining the analytical and numerical works for the minimal vortex energy, the 2D configurations of N _v vortices are studied by taking into account of the finite size effects both on xy-plane and on z-direction. The calculated vortex numbers as a function of the interaction strength are appropriate to the renew experimental results by Zwierlein in [High-temperature superfluidity in a ultracold Fermi gas, Ph.D. thesis, Massachusetts Institute of Technology, 2006]. The numerical results show that there exist two types of vortex structures: the trap center is occupied and unoccupied by a vortex, even in the case of N _v < 10 with regular polygon and in the case of N _v ≥ 10 with finite triangle lattice. The rotation frequency dependent vortex numbers with different interaction strengths are also discussed.     

宽光谱膜厚监控系统中光谱实时测量技术研究

 在宽光谱膜厚监控系统中,利用光栅光谱仪分光,线阵CCD接收,完成光谱的一次性快速扫描来控制膜层厚度,达到实时监控的要求。而系统光谱扫描的准确性,直接影响膜厚实时监控的有效性。为了得到准确的光谱信息,首先确定CCD像素和光波波长的对应关系,基于特征谱线的离散关系,采用最小二乘拟合法建立了光谱标定函数,经实验,标定波长均方根误差为0.037 nm;对于CCD实时输出的光谱监控信号,利用小波阈值优化算法抑制信号中的随机噪声,保留了光谱信号的细节成分,峰值误差的最大值为1.0%,峰位误差的最大值为0.3%,满足了监控中光谱分辨率的要求。