Extraction of local coordination structure in a low‐concentration uranyl system by XANES

Obtaining structural information of uranyl species at an atomic/molecular scale is a critical step to control and predict their physical and chemical properties. To obtain such information, experimental and theoretical L₃‐edge X‐ray absorption near‐edge structure (XANES) spectra of uranium were studied systematically for uranyl complexes. It was demonstrated that the bond lengths (R) in the uranyl species and relative energy positions (ΔE) of the XANES were determined as follows: ΔE₁ = 168.3/R(U—O_ax)² ? 38.5 (for the axial plane) and ΔE₂ = 428.4/R(U—O_eq)² ? 37.1 (for the equatorial plane). These formulae could be used to directly extract the distances between the uranium absorber and oxygen ligand atoms in the axial and equatorial planes of uranyl ions based on the U L₃‐edge XANES experimental data. In addition, the relative weights were estimated for each configuration derived from the water molecule and nitrate ligand based on the obtained average equatorial coordination bond lengths in a series of uranyl nitrate complexes with progressively varied nitrate concentrations. Results obtained from XANES analysis were identical to that from extended X‐ray absorption fine‐structure (EXAFS) analysis. XANES analysis is applicable to ubiquitous uranyl–ligand complexes, such as the uranyl–carbonate complex. Most importantly, the XANES research method could be extended to low‐concentration uranyl systems, as indicated by the results of the uranyl–amidoximate complex (～40 p.p.m. uranium). Quantitative XANES analysis, a reliable and straightforward method, provides a simplified approach applied to the structural chemistry of actinides.     

奇相干光源的测量设备无关量子密钥分配研究

刻画了奇相干光源的光子数分布特征,研究了奇相干光源下诱骗态测量设备无关量子密钥分配系统的密钥生成率与安全传输距离的关系,推导了奇相干光源下的计数率下界和误码率上界.仿真结果表明,奇相干光源光子数分布中多光子脉冲的比例低于弱相干光,可以有效提高诱骗态测量设备无关密钥分配系统的最大安全通信距离,为实用的量子密钥分配实验提供了重要的理论参数.     

非临界相位匹配RTP晶体1.6 μm光参量振荡器

采用非临界相位匹配切割,尺寸4 mm4 mm20 mm的磷酸钛氧铷（RTP）晶体作为非线性光学晶体,进行了半导体激光端面抽运Nd:YAG/RTP的内腔式光参量振荡获得人眼安全激光的实验研究。对比了不同声光调Q重复频率下的信号光输出特性。在10.5 W的抽运功率和15 kHz的重复频率下,获得了最高900 mW的1.62 m人眼安全激光输出,光光转换效率达8.6%。1.62 m信号光和对应的1.06 m基频光的脉冲宽度分别为4.6和8.2 ns。信号光中心波长在1618 nm,谱线宽度小于0.5 nm。     

Control of reaction channels of CsI molecule by ultra-short laser pulse

The influence of the ultra-short pulse wavelength on the populations in the three electronic states of CsI molecule is investigated using the time-dependent wave packet method. The calculated results show that the populations in the two excited states approach to the maxima at the wavelengths of 369 nm and 297 nm, respectively. The photodissociation reaction channels of the CsI molecule can be chosen by controlling the pump pulse wavelength.     

锯齿型石墨烯带缺陷改性方法研究

采用基于密度泛函理论的非平衡格林函数, 对具有不同缺陷构型的锯齿型石墨烯带(zigzag graphene nanoribbon, ZGNR) 的输运性质进行了理论计算与模拟. 研究表明, 相同数目、 不同构型缺陷结构对ZGNR的导电特性将产生不同的影响. 如A-B构型双空缺对ZGNR电导的影响最为显著, 而A-A构型双空缺对其电导的影响最小. 更为重要的是, 当引入碳环构型缺陷时, ZGNR将被改性, 即由原本的金属性质转变为半导体性质, 为缺陷调控石墨烯导电特性提供了理论依据.     

确定磁性体在绝热磁化过程中达到最高温度的方法

在磁性体磁化过程中, 决定其能够达到的最高温度, 对磁热材料的优化选取是重要的. 本文以钆镓石榴石(Gd₃Ga₅O₁₂) 为例, 根据高磁场下趋近饱和定律的思想, 给出了低温、超强磁场下, Gd₃Ga₅O₁₂晶体等效磁化率的定量形式. 在外磁场从0---40 T范围内, 计算了该晶体的磁熵变、声子熵变以及磁性体温度随外磁场的变化, 结果均与实验值符合较好. 利用声子熵变与饱和磁熵变曲线交点的唯一性, 给出了在磁性体磁化过程中, 确定其温度达到最大值的方法, 预言了Gd₃Ga₅O₁₂晶体在绝热磁化过程中达到的最高温度为64.7K. 该方法还可以对所加外磁场大小进行预言或估计.     

A facile method for the synthesis of large‐size Ag nanoparticles as efficient SERS substrates

Silver nanoparticles (Ag NPs) enjoy a reputation as an ultrasensitive substrate for surface‐enhanced Raman spectroscopy (SERS). However, large‐scale synthesis of Ag NPs in a controlled manner is a challenging task for a long period of time. Here, we reported a simple seed‐mediated method to synthesize Ag NPs with controllable sizes from 50 to 300 nm, which were characterized by scanning electron microscopy (SEM) and UV–Vis spectroscopy. SERS spectra of Rhodamine 6G (R6G) from the as‐prepared Ag NPs substrates indicate that the enhancement capability of Ag NPs varies with different excitation wavelengths. The Ag NPs with average sizes of ~150, ~175, and ~225 nm show the highest SERS activities for 532, 633, and 785‐nm excitation, respectively. Significantly, 150‐nm Ag NPs exhibit an enhancement factor exceeding 10⁸ for pyridine (Py) molecules in electrochemical SERS (EC‐SERS) measurements. Furthermore, finite‐difference time‐domain (FDTD) calculation is employed to explain the size‐dependent SERS activity. Finally, the potential of the as‐prepared SERS substrates is demonstrated with the detection of malachite green. Copyright © 2016 John Wiley & Sons, Ltd.     

ICP-MS法测定不同采收时间宽叶荨麻中微量元素含量

采用微波消解,ICP-MS法分析不同采收时间宽叶荨麻中18种微量元素Al,Ba,Ca,Co,Cr,Cu,Fe,K,Li,Mg,Mn,Mo,Na,Ni,P,Pb,S和Zn的含量。该方法的相对标准偏差在1.2%～5.3%之间,加标回收率在95.4%～101.2%之间。结果表明宽叶荨麻中K,P,S,Ca,Na含量较高;Fe,Mg,Mn,Zn含量次之;有潜在生理毒性的元素Al,Cr,Pb的含量较低,并且在宽叶荨麻中微量元素呈现明显的季节性动态变化,此结果为进一步研究宽叶荨麻药理药效与微量元素的关系以及更好的开发这一资源提供理论数据。     

第二配体对Sm(DBM)3掺杂的PMMA样品发光的影响

分别使用phen（1,10-邻菲咯啉）、TOPO（三正辛基氧化磷）、TPPO（三苯基氧化磷）作为第二配体与Sm（DBM）3（DBM：二苯甲酰甲烷）相互作用,合成了相应的配合物,然后分别将其掺入MMA中,进行聚合得到了固体样品。测量了不同第二配体样品及无第二配体样品的激发和发射光谱,对谱峰做了指认。发射谱中主要发射峰均为Sm^3＋的特征发射,有机配体的发光带很弱,说明从有机配体到稀土发光中心的能量传递非常有效。监测Sm^3＋离子644nm发射峰（^4G5/2→^6H9/2）测量了样品的激发光谱。结果显示,第二配体的加入改变了有机配体的能级结构,激发边出现明显的移动,同时紫外区的激发效率发生了变化,对发光产生了显著的影响。还测量了上述样品中Sm^3＋的^4G5/2能级的发光衰减曲线,拟合出该能级的跃迁寿命,针对不同第二配体的情况进行了比较分析。实验结果表明,第二配体的共轭性和化学键匹配对发光强度影响很大,在我们的结果中,第二配体为TPPO时发光效率最高。     

ICP—AES同时测定钴酸锂中13个杂质元素

利用全谱直读ICP-AES分析技术,对试样处理方法、元素分析谱线、基体干扰、背景校正、仪器分析参数等进行了研究,综合确定了最佳实验条件。将钴酸锂试样用硝酸、高氯酸处理后,再用盐酸与硝酸溶解残渣,ICP-AES同时测定铜、铁、镍、锰、铂、铋、铅、金、铝、镉、钯、锡、砷等13个杂质元素。样品加标回收率为85.2%—113.0%,相对标准偏差为1.0%—7.7%。方法操作简便、快速、准确。