Density functional theory study on Ni-doped MgnNi (n=1-7) clusters

The possible geometrical and the electronic structures of small MgnNi(n = 1-7) clusters are optimised by the density functional theory with a LANL2DZ basis set.The binding energy,the energy gap,the electron affinity,the dissociation energy and the second difference in energy are calculated and discussed.The properties of Mg n Ni clusters are also discussed when the number of Mg atom increases.     

长周期波导光栅窄带光滤波器特性的模拟

利用两路平行的刻有长周期光栅(LPWG)波导间耦合的理论模型,研究了LPWG波导光滤波器,利用弱耦合实现高耦合效率和窄带滤波的方法,设计了一个窄带光滤波器。仿真结果表明,在1 530~1 560 nm范围,能实现单一的带通、带阻互补滤波输出,3 dB带宽为1 nm,耦合效率高达98%。     

基于BPLT模型的小麦叶片背景扣除方法的研究

为准确且无损测定小麦叶片的反射光谱,研究了不同背景对叶片表面反射光谱的影响,在400～1 000 nm波段范围测定了小麦叶片8种背景下的反射光谱以及叶绿素含量。以PLATE模型为基础,首次提出了BPLT(background plate)模型,扣除由不同背景导致的叶片反射光谱的变化。模型以背景下叶片的反射率R₀,不同背景反射率σ为输入,空气和致密叶片的界面反射比R₁₂,致密叶片和空气的界面反射比R₂₁,致密叶片的透射系数τ三参数中间变量,得到最终无背景时叶片反射率R值的2-3-1模型。采用方差分析法(analysis of variance, ANOVA)进行了BPLT模型验证,对比分析了背景扣除前后10种叶绿素指数值的变化。结果表明,当反演的确定系数DC(determination coefficients)>0.90且残差平方和SSE<1时,反演的灵敏度较高,对小麦叶片不同叶绿素浓度的背景扣除有着较好的效果;采用BPLT模型背景扣除后,背景因素所占的百分比低于5%;优选了NDI&MCARI的函数关系,NDI&MCARI的斜率和叶绿素浓度的R2由背景扣除前的0.847 4提高到背景扣除后的0.977 8。为真实测定不同背景下小麦叶片的反射光谱提供了依据。     

O3+与H2碰撞中非解离电荷转移过程的全量子计算

应用全量子的分子轨道强耦合方法,研究了基态的O³⁺(2s²2p ²P)与氢分子碰撞的非解离电荷转移过程,计算了不同方位角(25°,45°,89°),能量分别为100,500,1000和5000eV/u时的单电子俘获的振动分辨的态选择截面及相应的微分截面.分子轨道强耦合计算中采用了自旋耦合价带理论计算的三原子分子势能面和径向耦合矩阵元.对氢分子的自身转动,采用无限阶的冲量近似方法;对体系的电子运动同H₂或H^{+< 关键词： 非解离电荷转移过程 全量子的分子轨道强耦合方法 无限阶冲量近似 振动冲量近似国家自然科学基金(批准号：10604011 10574020)和国家高技术研究发展计划(863)惯性约束聚变领域资助的课题.}     

Coral reef-like polyanaline nanotubes prepared by a reactive template of manganese oxide for supercapacitor electrode

Coral reef-like PANI nanotubes composed of nanopaticles were successfully synthesized by a reactive template of manganese oxide.The structure was characterized by using SEM,TEM,and FT-IR,and the supercapacitive behaviors of these nanotubes were investigated with cyclic voltammetry（CV）,and charge-discharge tests,respectively.A maximum specific capacitance of 533 F/g could be achieved in 1mol/L aqueous H₂SO₄ with the potential range of -0.2 to 0.8 V（vs.the saturated calomel electrode） in a half-cell setup configuration for PANI electrode,suggesting its potential application in the electrode material for electrochemical capacitors.     

Photoinduced Intramolecular Charge Transfer in Donor-acceptor Dyad and Donor-bridge-acceptor Triad

在fullerene-PBTDP-TPA三体体系中的光诱导的分子内电荷转移的实验基础上,分别利用密度泛函理论和含时密度泛函理论以及结合二维、三维实空分析方法对fullerene、PBTDP-TPA二体以及fullerene-PBTDP-TPA三体的基态和激发态的性质进行了理论研究．二维定点表象揭示了激发情况下电子和空穴的相干情况．三维跃迁矩阵展示了跃迁偶极矩的方向和强度,而且三维电荷差密度给出了光诱导的分子内电荷转移的方向和结果．同时,用二维和三维表象的方法对fullerene-PBTDP-TPA三体中光诱导的分子内电荷转移过程进行了验证,揭示了在给予者-桥-接收者三体分子体系中分子内激发时电荷转移的机制．除此之外,还发现直接从给予者到接收者超交换的分子内电荷转移极大地促进了给予者-桥-接收者三体分子体系内的电荷转移．     

Polymeric ytterbium(ii) complex with pyridyl amido ligands

The reaction of potassium pyridyl amido ligand {L = [N(R)(2-C5H3N-6-Me)]–, R = CH2But} with YbI2(thf)2 afforded the linear polymeric complex [K0.5(L)3YbiiK0.5]n, which was characterized by X-ray structure analysis.     

Development of a test strip based on DNA-functionalized gold nanoparticles for rapid detection of mercury(II) ions

A rapid,sensitive,selective and reliable strip assay based on DNA-functionalized gold nanoparticles for Hg²⁺ detection has been developed,with a detection limit 5 nmol/L.The measurement principle was based on thymine-Hg²⁺-thymine(T-Hg²⁺-T) coordination chemistry and streptavidin-biotin interaction.The major advantages of this assay are that results can be read visually without any instrument in less than 10 min and that it does not require any sample pretreatment.