Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, . . . , 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n = 4.     

Raman and mid-infrared spectroscopic study of geometrically frustrated hydroxyl cobalt halides at room temperature

Mid-infrared absorption and Raman spectra of the geometrically frustrated material series,hydroxyl cobalt halides β-Co 2 (OH) 3 Cl and β-Co 2 (OH) 3 Br,are first,to the best of our knowledge,measured at room temperature,to study the corresponding relationship between their vibrational spectral properties and crystal microstructures.Through the comparative analysis of the four spectra we have categorically assigned the OH-related vibration modes of hydroxyl groups in the trimeric hydrogen bond environment (Co 3 ≡OH) 3… Cl/Br,and tentatively suggested vibration modes of O-Co-O,Co-O and Cl/Br-Co-Cl/Br units.These results can also become the basis for analysing their low-temperature spectral properties,which can help to understand the underlying physics of their exotic geometric frustration phenomena around phase transition temperatures.     

一种红外与可见光融合的“双双目”立体视觉系统的标定方法研究

针对红外相机与可见光相机联合标定的问题,利用不同物体红外辐出度的差异,设计了可同时应用于红外相机与可见光相机标定的平面靶标。利用"最大稳定极值区域"(MSER)算法,检测靶标的镂空深色区域。为克服图像可能存在较大畸变的问题,通过相邻最大稳定极值区域质心的位置关系预估角点所在位置,在预估位置内进行角点检测,提取用于标定的亚像素角点位置。结果表明:新型靶标及相应的角点提取方法能够同时满足于红外相机与可见光相机内外参数标定的需要。通过红外与可见光"双双目"立体视觉系统的融合重构效果可看出,提供的标定数据能够满足系统需求。     

Investigations on the geometrical isomers of astaxanthin: Raman spectroscopy of conjugated polyene chain with electronic and mechanical confinement

Recent research interests in geometrical isomers of astaxanthin (AST) are motivated by their metabolic activities in aquatic animals and human. It has been established that cis‐isomers of AST are selectively absorbed in human plasma during the metabolic process; however, exact absorption mechanism is still unclear. Hence, a detailed investigation of the structural and optical properties of geometrical isomers of AST is required. Among the techniques available for the study of AST and other carotenoids, Raman spectroscopy has been much acclaimed. Raman spectra have been shown to be influenced by the electronic and mechanical confinement effects arising from the conjugated polyene chain of carotenoids. In this work, we present Raman studies of geometrical isomers of AST, along with their optical absorption characteristics. Geometrical isomers of AST were prepared by heating all trans‐AST in solution form, and the isomers were separated using high performance liquid chromatography. Optical absorption spectra of cis‐isomers of AST showed hypsochromic shifts in the main absorption band and formation of new bands at lower wavelengths. A detailed Raman spectral analysis performed on the cis‐isomers of AST showed new modes which have not been observed and accounted for so far. In addition, we demonstrate that the electronic and mechanical confinement effects in the polyene chain of AST play an important role in the Raman spectra of geometrical isomers of AST. It is anticipated that this work will demonstrate that Raman spectroscopy is an important diagnostic tool in distinguishing and identifying the geometrical isomers of AST. Copyright © 2014 John Wiley & Sons, Ltd.     

AunLa(n=1~8)团簇的密度泛函研究简

采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了Aun La(n=1~8)团簇的几何结构.计算并讨论了基态结构稳定性及电子性质.结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合.团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好.     

氙灯光源太阳模拟器辐照衰减器设计方法

针对应用于太阳模拟器辐照衰减器设计上的不足,提出一种新的衰减器设计方法,旨在提高其辐照均匀性。基于光学扩展量计算衰减器上的网孔面积,对会聚光路的辐射通量进行调制;利用聚光镜环带法,理论上分析衰减器上的辐射分布;利用网孔非均匀分布的结构对会聚光路的辐射分布进行调制,给出具体设计参数;对比分析了网孔均匀分布和非均匀分布对辐射调制效果和辐照均匀性的影响。实验表明:安装网孔非均匀分布的衰减器,调节氙灯功率,能够连续输出0.1~1.0个太阳常数的辐照度;基于网孔非均匀分布的衰减器对辐射分布调制后,光斑内辐照不均匀度降低率最高为48.7%,低辐照不均匀度下可以实现辐照度的大范围调整,对提高太阳模拟器的使用性能具有一定的借鉴意义。     

(KN3)n(n=1~5)团簇结构与性质的密度泛函理论研究

利用密度泛函理论B3LYP方法, 在6-311G*基组水平上对(KN3)n(n=1~5)团簇各种可能的结构进行了几何结构优化, 预测了各团簇的最稳定结构. 并对最稳定结构的振动特性、成键特性、电荷分布和稳定性性质进行了分析研究. 结果表明, 叠氮化合物中叠氮基以直线型存在, KN3团簇最稳定结构为直线型, (KN3)n(n=2~3)团簇最稳定结构为环形结构, (KN3)n(n=4~5)团簇最稳定结构是由(KN3)2团簇最稳定结构形成的平面和空间结构. N-N 键键长在0.1156~0.1196 nm之间, N-K键键长在0.2357~0.2927 nm之间; 叠氮基中间的N原子显示正电性, 两端的N原子显示负电性, 且与K原子直接作用的N原子负电性更强, 金属K原子与N原子之间形成离子键. (KN3)n(n=1~5)团簇最稳定结构的IR光谱最强振动峰均位于2180~2230 cm-1, 振动模式为叠氮基中N-N键的反对称伸缩振动. 稳定性分析显示, (KN3)3团簇具有相对较高的动力学稳定性.     

非共轴激光雷达系统参数对几何因子的影响

介绍了非共轴激光雷达几何因子的物理意义,通过数值模拟分析了激光雷达各系统参数包括：激光发散角、接收视场角、光轴间距、光轴失调夹角对几何因子的影响。结果表明：光轴离轴失调对激光雷达影响最大,在系统设计时应极力避免。结合自行研制的CSY2型能见度激光雷达,将理论计算与实验测量值进行对比,实验结果表明两种计算结果基本一致。     

基于全反射的发光二极管-照明光纤耦合器的设计与研制

光纤照明由于具有成本低、安全性高、便携性好和装饰性强等优势,已经逐渐进入了人们的视野。然而,现阶段的光源[特别是发光二极管(LED)]由于辐射发散角大,与照明光纤的耦合效率普遍较低。为了解决这个问题,根据全反射原理,设计并制作了一种LED-照明光纤耦合器。经过实验验证,该耦合器具有聚光性强、耦合效率高、体积小、制备简便和成本低等优点,是一种能够有效提升LED-光纤耦合效率的方式。     

HolT Hunter: Software for identifying and characterizing low‐strain DNA holliday triangles

Synthetic DNA nanostructures are most commonly held together via Holliday junctions. These junctions allow for a wide variety of different angles between the double helices they connect. Nevertheless, only constructs with a very limited selection of angles have been built, to date, because of the computational complexity of identifying structures that fit together with low strain at odd angles. I have developed an algorithm that finds over 95% of the possible solutions by breaking the problem down into two portions. First, there is a problem of how smooth rods can form triangles by lying across one another. This problem is easily handled by numerical computation. Second, there is the question of how distorted DNA double helices would need to be to fit onto the rod structure. This strain is calculated directly. The algorithm has been implemented in a Mathematica 8 notebook called Holliday Triangle Hunter. A large database of solutions has been identified. Additional interface software is available to facilitate drawing and viewing models. © 2012 Wiley Periodicals, Inc.