烃类化合物碳氢键解离焓的密度泛函理论研究

通过比较10种密度泛函方法对烃类化合物碳氢键解离焓的计算精度, 发现新型密度泛函BMK方法具有最高的计算精度. 利用该方法计算了包含饱和链烃,、不饱和链烃、脂环烃和芳香烃在内的172个烃类化合物的碳氢键解离焓,计算均方根误差仅为7.95 kJ•mol^－1, 线性拟合常数为0.985. 通过自然键轨道法分析发现, 烃类物质的碳氢键解离焓与母体的碳氢键杂化轨道成分p%, 自由基奇电子轨道杂化成分p%及自由基的自旋密度三个参数之间存在较好的定量关系. 此外, 饱和链烷烃及不饱和链烃的碳氢键解离焓与碳氢键键长之间也存在较好的线性关系.     

Passively mode-locked Tm,Ho:YVO4 laser based on a semiconductor saturable absorber mirror

We report the demonstration of passively continuous-wave mode-locking(CWML) of diode-pumped Tm,Ho:YV04 laser using an InGaAs/GaAs multiple quantum-well(MQW) structure semiconductor as the saturable absorber.Stable mode-locking pulses at the central wavelength of 2 041 nm are obtained. The maximum output power is 151 mW.The pulse duration is 10.5 ps at the repetition rate of 64.3 MHz.     

Non-Gaussian water diffusion kurtosis imaging of prostate cancer

Purpose

To evaluate the non-Gaussian water diffusion properties of prostate cancer (PCa) and determine the diagnostic performance of diffusion kurtosis (DK) imaging for distinguishing PCa from benign tissues within the peripheral zone (PZ), and assessing tumor lesions with different Gleason scores.

Materials and Methods

Nineteen patients who underwent diffusion weighted (DW) magnetic resonance imaging using multiple b-values and were pathologically confirmed with PCa were enrolled in this study. Apparent diffusion coefficient (ADC) was derived using a monoexponential model, while diffusion coefficient (D) and kurtosis (K) were determined using a DK model. Differences between the ADC, D and K values of benign PZ and PCa, as well as those of tumor lesions with Gleason scores of 6, 7 and ≥ 8 were assessed. Correlations between parameters D and K in PCa were analyzed using Pearson’s correlation coefficient. ADC, D and K values were correlated with Gleason scores of 6, 7 and ≥ 8, respectively.

Results

ADC and D values were significantly (p < 0.001) lower in PCa (0.79 ± 0.14 μm²/ms and 1.56 ± 0.23 μm²/ms, respectively) compared to benign PZ (1.23 ± 0.19 μm²/ms and 2.54 ± 0.24 μm²/ms, respectively). K values were significantly (p < 0.001) greater in PCa (0.96 ± 0.20) compared to benign PZ (0.59 ± 0.08). D and K showed fewer overlapping values between benign PZ and PCa compared to ADC. There was a strong negative correlation between D and K values in PCa (Pearson correlation coefficient r = − 0.729; p < 0.001). ADC and K values differed significantly in tumor lesions with Gleason scores of 6, 7 and ≥ 8 (p < 0.001 and p = 0.001, respectively), although no significant difference was detected for D values (p = 0.325). Significant correlations were found between the ADC value and Gleason score (r = − 0.828; p < 0.001), as well as the K value and Gleason score (r = 0.729; p < 0.001).

Conclusion

DK model may add value in PCa detection and diagnosis. K potentially offers a new metric for assessment of PCa.     

纳米TiO2∶Zn薄膜电极紫外光电特性研究

采用sol-gel法制备了Zn2+掺杂的锐钛矿相纳米TiO2薄膜电极.通过光电流作用谱和电流-电位（I-U）曲线研〖WTBZ〗究了掺杂不同浓度Zn2+的TiO2薄膜电极的光电特性.由光电流作用谱可知，Zn2+的掺杂可显著影响薄膜电极的光电流大小，且掺杂的最佳浓度与薄膜晶粒尺度有关.在320nm单色光照射下，掺杂浓度（摩尔浓度）为0.1％的薄膜电极光电流最大，与未掺杂的本征薄膜电极相比增幅达40％.I-U曲线表明，光照下，随电极电位由正到负逐渐降低，不同掺杂浓度的TiO2薄膜电极中均出现了阳极电流向阴极电流转换的现象，且Zn2+掺杂浓度可影响电极阳极电流的初始电位.另外，无光照的暗态下，各薄膜在负电位区域观察到了相似的随电位降低而迅速增大的阴极暗电流.     

Temperature dependence of surface and structure properties of ZnCdO film

Zn1-xCdx O films are grown on c-sapphire substrates by laser molecular beam epitaxy(LMBE) at different temperatures. Their crystallographic structures, compositions, surface electronic structures are investigated. The a-axis lattice constant of Zn0.95Cd0.05 O is 3.20. Moreover, the epitaxial relationship shows a 30°-in-plane rotation of the film with respect to the c-sapphire substrate. When the substrate temperatures arrives at 500℃, the in situ reflection high-energy electron diffraction(RHEED) pattern of Zn Cd O film shows sharp streaky pattern. The maximum Cd content of Zn Cd O film grown at low substrate temperatures increases up to about 29.6 at.%, which is close to that of the ceramic target. In situ ultraviolet photoelectron spectroscopy(UPS) measurements demonstrate that Zn Cd O film exhibits intense peaks at 4.7 e V and 10.7 e V below the Fermi level, which are assigned to the O 2p and Zn 3p states. Energetic distance between Zn 3d and Cd 4d is 0.60 e V. Above 470 nm, the thin film shows excellent optical transmission.     

Numerical Simulation on the Production Mechanism of Surface-Wave Plasmas Sustained along a Metal Rod

For interpreting the production mechanism of surface-wave plasmas sustained along a metal rod, electromagnetic simulation on the electromagnetic field distributions and particle-in-cell/Monte Carlo collision （PIC/MCC） simulation of the ionization process are present. The results show that the enhanced electric field of surface plasmon polaritons （SPPs） can be excited in the ion sheath layer between the negative-voltage metal rod and the surface-wave plasmas, which is responsible for maintaining the plasma discharge. Moreover, the spatio-temporal evolutions of plasma density and electric fields are simulated by the PIC/MCC model. It is further suggested that the expanded ion sheath layer can extend the length of plasma domain by increasing the plasma absorbed energy from SPPs.     

厚二氧化硅光波导薄膜制备及其特性分析

以硅烷和氧化二氮作为反应气体，采用等离子体增强化学气相沉积(PECVD)技术，不使用掺杂，在单晶硅衬底上制备了用于平面光波导的二氧化硅薄膜。研究了薄膜折射率和淀积速率与工艺参量之间的关系，通过棱镜耦合仪、傅里叶变换红外光谱、原子力显微镜等测试手段，分析了薄膜的结构和光学特性。结果表明，实验能快速生长厚二氧化硅薄膜，薄膜表面平整，颗粒度均匀，同时薄膜具有折射率精确可控和红外透射性能好的特点，非常适合制作光波导器件。     

五种氨基酸钆络合物的ESR波谱

迄今未见任何稀土氨基酸络合物的ESR波谱报道,本文在合成Gd³⁺分别与甘氨酸、β-丙氨酸、谷氨酸、天冬氨酸和天冬酰胺五种氨基酸络合物的基础上,测定了不同温度下,水溶液、粉末及分子筛吸附样品的ESR谱,讨论了络合物中晶体场强,对称性及成键特性。     

光学系统时间畸变和色时间滞后的研究

本文对皮秒和飞秒技术中瞬态现象测量系统所用的特殊光学系统校正时间畸变和压缩色时间滞后的问题进行了讨论。实验证明用该方法设计研制的光学系统校正效果显着。     

Laser-induced damage of high reflectors for Ti:sapphire laser system

A broadband (～ 176 nm, R ＞ 98%, λ0 = 800 nm) and high laser-induced damage threshold (LIDT =2.4 J/cm2) TiO2/HfO2/SiO2 high reflector (HR) for Ti:sapphire chirped-pulse amplification (CPA) laser system is fabricated by the electron beam evaporation. The refractive index and extinction coefficient of TiO2 and HfO2 films are calculated from single-layer films' transmittance spectra. The properties of HR are mainly determined by the high refractive index material. The high refractive index leads to wide bandwidth. A low extinction coefficient indicates low absorption and high LIDT. The possible damage mechanism of HR is discussed.