Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand

Excited-state double proton transfer (ESDPT) in the 1-[(2-hydroxy-3-methoxy-benzylidene)-hydrazonomethyl]-naphthalen-2-ol (HYDRAVH₂) ligand was studied by the density functional theory and time-dependent density functional theory method. The analysis of frontier molecular orbitals, infrared spectra, and non-covalent interactions have cross-validated that the asymmetric structure has an influence on the proton transfer, which makes the proton transfer ability of the two hydrogen protons different. The potential energy surfaces in both S₀ and S₁ states were scanned with varying O-H bond lengths. The results of potential energy surface analysis adequately proved that the HYDRAVH₂ can undergo the ESDPT process in the S₁ state and the double proton transfer process is a stepwise proton transfer mechanism. Our work can pave the way towards the design and synthesis of new molecules.     

Synergistic influences of titanium,boron, and oxygen on large-size single-crystal diamond growth at high pressure and high temperature

The synergistic influences of boron, oxygen, and titanium on growing large single-crystal diamonds are studied using different concentrations of B₂O₃ in a solvent-carbon system under 5.5 GPa-5.7 GPa and 1300 ℃-1500 ℃. It is found that the boron atoms are difficult to enter into the crystal when boron and oxygen impurities are doped using B₂O₃ without the addition of Ti atoms. However, high boron content is achieved in the doped diamonds that were synthesized with the addition of Ti. Additionally, boron-oxygen complexes are found on the surface of the crystal, and oxygen-related impurities appear in the crystal interior when Ti atoms are added into the FeNi-C system. The results show that the introduction of Ti atoms into the synthesis cavity can effectively control the number of boron atoms and the number of oxygen atoms in the crystal. This has important scientific significance not only for understanding the synergistic influence of boron, oxygen, and titanium atoms on the growth of diamond in the earth, but also for preparing the high-concentration boron or oxygen containing semiconductor diamond technologies.     

Near-field multiple super-resolution imaging from Mikaelian lens to generalized Maxwell's fish-eye lens

Super-resolution imaging is vital for optical applications, such as high capacity information transmission, real-time bio-molecular imaging, and nanolithography. In recent years, technologies and methods of super-resolution imaging have attracted much attention. Different kinds of novel lenses, from the superlens to the super-oscillatory lens, have been designed and fabricated to break through the diffraction limit. However, the effect of the super-resolution imaging in these lenses is not satisfactory due to intrinsic loss, aberration, large sidebands, and so on. Moreover, these lenses also cannot realize multiple super-resolution imaging. In this research, we introduce the solid immersion mechanism to Mikaelian lens (ML) for multiple super-resolution imaging. The effect is robust and valid for broadband frequencies. Based on conformal transformation optics as a bridge linking the solid immersion ML and generalized Maxwell's fish-eye lens (GMFEL), we also discovered the effect of multiple super-resolution imaging in the solid immersion GMFEL.     

InGaAs/Si键合界面a-Si键合层厚度对InGaAs/Si雪崩光电二极管性能的影响

为从根本上阻断InGaAs/Si之间的失配晶格,获得低噪声的InGaAs/Si雪崩光电二极管,理论上在InGaAs/Si键合界面插入超薄a-Si键合层,彻底隔断键合界面异质晶格,同时保证InGaAs吸收层和Si倍增层超高的晶体质量和良好的电学传输.模拟了a-Si键合层厚度对InGaAs/Si雪崩光电二极管性能影响.由于...     

基于两步正交相移干涉的振幅图像光学加密技术

提出一种基于两步正交相移干涉的光学图像加密技术.这种相移干涉数字全息只要记录两幅干涉图,不需要记录物光波和参考光波的强度信息,就可以再现没有零级像和共轭像的再现像.物光波对应的光路经过两次菲涅尔变换,并结合双随机相位编码.参考光分别引入0和π/2相位,用数字化记录介质记录两幅数字全息图作为加密图像.解密时只要获得正确的密钥,经过简单的计算就可以重建清晰的原始图像.模拟实验验证了它的可行性和有效性,分析了抗裁剪和噪音的鲁棒性.     

乙醇-空气液雾两相流动和燃烧的大涡模拟

采用动态Smagorinsky亚网格应力模型,EBU(ED,eddy dissipation)燃烧模型和欧拉-拉氏两相流模型,对乙醇-空气湍流两相流动和燃烧进行了大涡模拟(LES).瞬态模拟结果与实验结果定性一致.在火焰瞬态结构的高温区域,旋涡强度较大,在高温区边缘附近存在的拟序结构有脱落的趋势.乙醇液滴通过喷雾器喷出...     

与双模场依赖强度耦合下多光子通道中原子比特周期量子回声产生和调控

旋波近似条件下,运用全量子理论研究了与双模相干光场依赖强度耦合多光子通道中原子比特周期量子回声的产生和控制,采用数值计算的方法,讨论了双模相干光场平均光子数分布形式、分布范围及原子跃迁时吸收(或发射)的光子数k对原子比特态保真度演化的影响,获得了产生和控制原子比特周期量子回声的系统参量;根据纠缠理论,分析了原子比特态保...     

First-Principles Calculations of Atomic and Electronic Properties of T1 and In on Si（111）

The atomic and electronic structures of T1 and In on Si（111） surfaces are investigated using the firstprinciples total energy calculations. Total energy optimizations show that the energetically favored structure is 1/3 ML T1 adsorbed at the T4 sites on Si（111） surfaces. The adsorption energy difference of one T1 adatom between （√3 × √3） and （1 × 1） is less than that of each In adatom. The DOS indicates that TI 6p and Si 3p electrons play a very important role in the formation of the surface states. It is concluded that the bonding of TI adatoms on Si（111） surfaces is mainly polar covalent, which is weaker than that of In on Si（111）. So T1 atom is more easy to be migrated than In atom in the same external electric field and the structures of T1 on Si（111） is prone to switch between （√3 × √3） and （1 × 1）.     

37-element solar adaptive optics for 26-cm solar fine structure telescope at Yunnan Astronomical Observatory

A 37-element solar adaptive optics （AO） system was built and installed at the 26-cm solar fine structure telescope of Yunnan Astronomical Observatory. The AO system is composed of a fine tracking loop with a tip/tilt mirror and a correlation tracker, a high-order correction loop with a 37-element deformable mirror, a correlating Shack-Hartmann wavefront sensor based on the absolute difference algorithm, and a real time controller. The system was completed on Sep. 28, 2009 and was used to obtain AO-corrected high-resolution solar images. The contrast and resolution of the images are clearly improved after wavefront correction by AO. To the best of out knowledge, this system is the first solar AO system in China.