空气稳定的氮杂蒄电子传输材料分子设计及三氮杂蒄衍生物迁移率计算

采用密度泛函理论研究氮功能化对蒄类化合物几何构型、电子结构及载流子传输性质的影响.结果表明,引入杂N原子可以线性降低前线轨道能级,增强电子注入能力与空气稳定性,且邻位掺杂较迫位和均匀掺杂调节效果更为显著.其中,十二氮杂蒄(12ac)具有新颖的"碗状"构型和高的电子亲和势(3.45 eV),是潜在的空气稳定电子传输材料构筑单元.理论预测室温下2,6,10-三对甲氧基苯基-3,4,7,8,11,12-六甲氧基三氮杂蒄(3b)晶体的电子迁移率为0.242 cm2/V s,预计是良好的电子传输材料,值得进一步器件化研究.     

A proposed direct measurement of cross section at Gamow window for key reaction ~(19)F( p,α)~(16)O in Asymptotic Giant Branch stars with a planned accelerator in CJPL

In 2014, the National Natural Science Foundation of China(NSFC) approved the Jinping Underground Nuclear Astrophysics laboratory(JUNA) project, which aims at direct cross-section measurements of four key stellar nuclear reactions right down to the Gamow windows. In order to solve the observed fluorine overabundances in Asymptotic Giant Branch(AGB) stars, measuring the key ~(19)F( p,α)~(16)O reaction at effective burning energies(i.e., at Gamow window) is established as one of the scientific research sub-projects. The present paper describes this sub-project in details, including motivation, status, experimental setup, yield and background estimation, aboveground test, as well as other relevant reactions.     

聚酰胺富集吸光光度法测定银

聚乙内酰胺作为Ａｇ的富集剂，从稀ＨＮＯ３溶液中富集Ａｇ具有吸附速度快，解脱容易，吸附容量大且可重复使用等优点。在选择条件下，最大吸附容量达５０ｍＬ／ｍｉｎ，并作１８种元素干扰实验确定允许量。     

空气稳定的氮杂蔻电子传输材料分子设计及三氮杂蔻衍生物迁移率计算

采用密度泛函理论研究氮功能化对蒄类化合物几何构型、电子结构及载流子传输性质的影响. 结果表明, 引入杂N原子可以线性降低前线轨道能级, 增强电子注入能力与空气稳定性, 且邻位掺杂较迫位和均匀掺杂调节效果更为显著. 其中, 十二氮杂蒄（12ac）具有新颖的“碗状”构型和高的电子亲和势（3.45 eV）, 是潜在的空气稳定电子传输材料构筑单元. 理论预测室温下2,6,10-三对甲氧基苯基-3,4,7,8,11,12-六甲氧基三氮杂蒄（3b）晶体的电子迁移率为0.242 cm2/V s, 预计是良好的电子传输材料, 值得进一步器件化研究.     

Enhanced monopole transition strength from the cluster decay of ~(13)C

The inelastic excitations and cluster decay of ~(13)C have been measured using the reaction,9Be(~(13)C, ~(13)C* →~9Be + α)~9Be. We observe strong excitation to the 14.3-MeV(1/2-) resonant state from the cluster-decay channel, leading to an enhanced monopole matrix element of(6.3 ± 0.6) fm~2. This large cluster-related monopole strength is a clear indication of the cluster-structure domination of this state and is consistent with the recent prediction of the orthogonality condition model(OCM). It would be interesting to further explore the three-center molecular rotational band that is initiated from the observed band-head.     

Reduced blister quantity in damaged tungsten exposed to deuterium plasma

正Tungsten (W) is a promising candidate for plasma-facing materials (PFMs) in fusion reactors owing to its excellent thermal conductivity, sputtering resistance, and low hydrogen isotope solubility [1]. W PFMs encounter the challenges of triple irradiations generated by high-heat loads; high-flux particles, including helium/deuterium (D)/tritium (T); and high-energy neutrons. High-flux plasma exposure degrades     

Photochemical and thermal cyclizations of 4-(2-azidophenyl)-3,4-dihydropyrimidin-2-ones for the synthesis of 4-methylenepyrimidino[5,4-b]indol-2-ones

Photochemical and thermal cyclization of 4-(2-azidophenyl)-3,4-dihydropyrimidin-2-ones could afford fused indoles, such as 1,2,3a,9b-tetrahydro-4-methylenepyrimidino[5,4-b]indol-2-ones and 1,3,5,6,7a,12b-hexahydroquinazolino[9,4-b]indol-2,7-dione in high yields via nitrene electrophilic addition and rearrangement reactions.     

Influence of the Depolarization Effect on Optical Rectification in Electric-Field-Biased Quantum Well

The effect of the depolarization field on the optical rectification due to resonant intersubband transition in electric-field-biased quantum well is studied. Calculations are performed using a compact density-matrix approach. The obtained results show that the depolarization effect shifts the peak of the optical rectification coefficient, and the shift increases with increasing of the bias field.     

光系统I（PSI）反应中心的激子耦合

运用点偶极、单极跃迁电荷和跃迁密度等经典库仑作用的方法,考察了叶绿素a分子间面心距和错位结构等因素对激子耦合的影响．结果表明,当分子间距大于分子尺寸时,上述三种方法得到的结果基本一致;但当分子间距小于分子尺寸时,点偶极方法将明显高估激子耦合,跃迁密度的方法更适合计算分子间的激子耦合．此外,还使用上述方法计算了光系统Ⅰ（PSI）反应中心叶绿素a分子间激子耦合．结果表明,用跃迁密度计算PSI晶体结构（1jb0．pdb）e700的激子耦合为75.3cm^-1,而QM．MM优化的结构P700（ecAl．ecBl）的激子耦合为23．8cm^-1,这与考虑Dexter交换项的全对角化方法的结果（20cm^-1）一致,进而说明PSI反应中心并不是传统的P700强激子耦合对,而是ecAl-ecB2和ecBl-ecA2对强耦合二聚体构成的二聚体对．