PTCDA/P-Si光电探测器欧姆接触层的XPS测试分析

在光电探测器PTCDA/P-Si芯片的有机层表面,成功制作出了比接触电阻为4.5×10-5Ω·cm2的低阻欧姆接触层。利用X射线光电子能谱(XPS)对Al/Ni/ITO的欧姆接触层界面的电子状态进行了测试和分析。结果表明,ITO中的In3d及Sn3d各出现两个分裂能级的谱峰,它们是In和Sn原子处于氧化环境的结合能。Ni2p有两个谱峰Ni2p(1)及Ni2p(2),低结合能位置Ni2p(1)对应于Ni原子被X射线激发产生的谱峰,说明NiITO之间没有发生化学反应,Ni层阻止了Al层被氧化成Al2O3;高结合能Ni2p(2)谱峰说明已形成了Al3Ni冶金相,有利于低阻欧姆接触层的形成。     

The pKa theoretical estimation of C―H,N―H,O―H and S―H acids in dimethylsulfoxide solution

A scheme for the pK_a estimation of organic acids in dimethylsulfoxide (DMSO) solution based on quantum chemical calculations is proposed. The procedure of pK_a calculation requires several steps. The first is the calculation of the gas phase acidity of the compound. The G3MP2B3, G4MP2 as well as CBS‐QB3 composite methods made it possible to estimate values of gas phase acidities of an extensive set of structures with a high confidence level (standard deviations equal to 1.15, 1.13 and 1.29 kcal mol^?1, respectively; the test set included 91 compounds). The second step is the computation of the solvation correction with the integral equation formalism version of polarizable continuum model (IEF‐PCM)–B3LYP/6‐311+G(d,p) approximation. Within the bounds of our approach, the medium properties were covered only by the PCM model, i.e. the proposed procedure neglects specific interactions between DMSO and the solute. It was determined that the approach to pK_a estimation mentioned above is the most balanced in terms of accuracy, resource intensity and computation time cost. In the third step, the error of the pK_a calculation was decreased by correlation allowances. Correlation allowances were determined for each acid class (62 С―Н, 55 N―Н, 24 O―Н and 5 S―Н acids) in the range of 50 units in terms of logarithmic scale using the test set including 146 compounds. Seven O―H acids showing the ability to form cyclic dimers were separated into a discrete group. The proposed methodology was applied to the estimation of pK_a for trans‐ and cis‐dimethyl‐4,5‐dihydro‐3H‐pyrazol‐3,5‐dicarboxylates as well as for 5‐fluorouracil subject to competitive dissociation, the latter by N1―H or N3―H bonds. Copyright © 2014 John Wiley & Sons, Ltd.     

偶氮基染料掺杂薄膜的双光子图象存储

研究了偶氮基染料掺杂薄膜ＭＯ－ＰＶＡ和ＥＯ－ＰＶＡ的双光子存储特性。在对薄膜用Ａｒ＾＋激光作预激发下实现了Ｈｅ－Ｎｅ激光的红光存储。获得了实时和短时存储照片。光电记录存储曲线，分析了双光四能级系统的存储机制。实现确定了最佳预激发功率约为０．２８Ｗ／ｃｍ＾２，最小Ｈｅ－Ｎｅ光可存储功率密度低于０．２Ｗ／ｃｍ＾２。     

激光诱导水体频率上转换的荧光发射

用Nd：YAG的二倍频532 nm激光对几种不同水体的激光诱导荧光(LIF)光谱进行了测量,利用特征光谱荧光标记(SFS)技术指认出水体中溶解有机物(DOM)、叶绿素a(Chl a)及类胡萝卜素等物质的特征光谱带。指出在455 nm波长处具有较大强度的荧光峰是附属色素中抗氧化作用的类胡萝卜素(PPC)的贡献。提出了激光诱导PPC荧光频率上转换发射的动力学模型。     

钾掺杂对三联苯的超导特性探寻

新型超导材料的设计合成及其超导机理的探索是目前凝聚态物理学领域的重要研究方向. 本文采用高真空热烧结方法制备了钾掺杂对三联苯粉末材料并表征了它们的晶体结构、分子振动、磁学及超导特性. X射线衍射图谱和拉曼光谱表明在烧结样品中除存在钾掺杂对三联苯和KH外, 还含有苯环重组的C₆₀和石墨成分. 拉曼光谱中部分峰位的红移进一步证实钾成功掺入对三联苯分子晶体中并将4 s电子转移到C原子上. 零场冷却磁性测量结果表明: 多数样品在整个温度测量区间表现为居里顺磁性, 但少数样品呈现出抗磁性, 而且在17.86, 10.00 和6.42 K三个温度点出现磁化率突降的反常行为, 其中17.86 K处的突降很可能源于钾掺杂C₆₀引起的超导转变, 而后两者可能与钾掺杂对三联苯导致的超导相关. 研究结果有助于理解金属掺杂芳香烃有机超导体这一新兴超导家族的晶体生长和物理特性, 同时也提供了一种低温制备C₆₀和石墨的新方法.     

基于光谱特征的北京城区植被滞尘分布反演

植被叶片的滞尘量可以表征空气污染的程度, 分析城市植被滞尘的空间特征对于制定更为有效的空气污染控制政策具有重要的现实意义。基于北京市主城区采集的大叶黄杨、国槐、毛白杨和山桃等四种典型绿化植被叶片的滞尘量、光谱反射率和叶面积等数据,比较四种植被叶片滞尘前后的光谱曲线,进行窄波段与卫星波段滞尘前后叶片光谱反射率比值与滞尘量的相关分析。然后,分别建立相关性最大的卫星波段反射率和NDVI与滞尘量之间的回归模型, 选取拟合较好的模型反演北京城区植被的滞尘量分布,进而插值得到整个北京城区的尘埃分布。最后,根据高滞尘区域周围的土地覆盖和土地利用以及滞尘期间PM₁₀浓度的空间分布对反演的的合理性进行检验。结果表明：在780~1 300 nm波段,大叶黄杨、国槐、毛白杨和山桃四种植被的滞尘叶片反射率均明显低于干净叶片;窄波段反射率与滞尘量在520~650 nm波段和1 390~1 600 nm波段具有较高的相关性,相关系数的绝对值最高达到0.626;利用Landsat8的green波段和NDVI构建的滞尘反演模型,决定系数(R2)分别为0.446和0.465。NDVI模型反演的北京城区植被的滞尘量分布结果表明,北京城区滞尘含量呈现出北高南低,东高西低,中心城区高于郊区的空间分布格局。该研究通过高光谱和遥感影像数据反演滞尘量,可以为快速全面监测城市地区尘埃分布提供参考。     

Pourbaix diagrams in weakly coupled systems: a case study involving acridinol and phenanthridinol pseudobases

The thermodynamics of proton‐coupled electron transfer (PCET) in weakly coupled organic pseudobases was investigated using 2,7‐dimethyl‐9‐hydroxy‐9‐phenyl‐10‐tolyl‐9,10‐dihydroacridine (AcrOH) and 6‐phenylphenanthridinol (PheOH) as model compounds. Pourbaix diagrams for two model compounds were constructed using the oxidation potentials and the pK_a values obtained, respectively, from cyclic voltammetry and photometric titrations. Our comparative study reveals the importance of having the redox active –N center closer to –OH functionality on the thermodynamics of PCET process: PheOH exhibits a wider range of pH values (pH = 2.8 to 13.3) in which both the alcohol and the corresponding alkoxy radical are expected to coexist in solution. This result indicates that a concerted mechanism is more likely to be discovered in pseudobases analogous to PheOH. The thermochemical data also indicate that the concerted PCET mechanism cannot be achieved if water is used as the proton acceptor: assuming the pK_a of hydronium ions as ?1.7, the PCET involving PheOH or AcrOH as proton/electron donors and water as the proton acceptor is expected to follow the stepwise ET/PT mechanism. Copyright © 2015 John Wiley & Sons, Ltd.     

Sonochemical temperature controlled synthesis of pellet-, laminate- and rice grain-like morphologies of a Cu(II) porous metal–organic framework nano-structures

Nano-structures of the Cu(II) metal–organic framework, {Cu(BDT)(DMF)·CH₃OH·0.25DMF}_n (1), which BDT²⁻ is 1,4-benzeneditetrazolate, have been synthesized by the reaction of H₂BDT with Cu(NO₃)₂·6H₂O via ultrasonic irradiation in three different temperatures, which causes different morphologies. The products were characterized by IR spectroscopy, elemental analysis, scanning electron microscopy and X-ray powder diffraction. This study demonstrates that sonochemistry is a suitable method for preparation of metal–organic framework nano-structures and temperature is an effective parameter on morphologies of Cu(II) metal–organic framework nano-structures.     

Solid-State 17O NMR studies of organic and biological molecules: Recent advances and future directions

This Trends article highlights the recent advances published between 2012 and 2015 in solid-state ¹⁷O NMR for organic and biological molecules. New developments in the following areas are described: (1) new oxygen-containing functional groups, (2) metal organic frameworks, (3) pharmaceuticals, (4) probing molecular motion in organic solids, (5) dynamic nuclear polarization, and (6) paramagnetic coordination compounds. For each of these areas, the author offers his personal views on important problems to be solved and possible future directions.